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  • Articles  (1,709)
  • Life and Medical Sciences  (787)
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  • 1980-1984  (1,709)
  • 1984  (1,709)
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  • Articles  (1,709)
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  • 1980-1984  (1,709)
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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Cell Motility and the Cytoskeleton 4 (1984) 
    ISSN: 0886-1544
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Cell Motility and the Cytoskeleton 4 (1984), S. 371-385 
    ISSN: 0886-1544
    Keywords: microtubules ; dynein ; tubulin ; cilia and flagella ; microtubule associated proteins ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Dynein, obtained from axonemes of Chlamydomonas, binds by both its A and B ends to microtubules assembled from twice cycled (2 ×) and purified (6S) brain tubulin as well as to microtubules in native spindles, thereby inducing microtubule crossbridging. The two ends of the dynein arm exhibit distinct binding characteristics for the different microtubule preparations. Greater than 99% of the dynein arms are bound exclusively by their B ends to microtubules assembled from 6S tubulin in the presence of dynein and decorated to saturation. In contrast, greater than 80% of the dynein arms are bound by both their A and B ends to and, therefore, crossbridge 6S microtubules that are only partially dynein decorated. Binding of the A end of the dynein arm to saturated 6S microtubules can be enhanced by destabilizing the binding of the B end upon addition of ATP and vanadate. These observations suggest that Chlamydomonas dynein arms can bind by their A ends to microtubules assembled from 6S tubulin only when the B ends of the arms either are not bound or are bound but do not occupy all available dynein binding sites. Dynein exhibits a slight preference for binding by its A end to microtubules assembled from 2 × tubulin and containing microtubule associated proteins (MAPs). Approximately 90% of the dynein arms crossbridge adjacent 2 × microtubles that are only partially decorated. But as saturation of these microtubules with dynein is approached, the majority of the arms are bound solely by their A ends, while a smaller percentage are bound by their B ends or by both their A and B ends. These studies indicate that the type of microtubule as well as the degree of saturation of the microtubule with dynein can determine whether microtubule crossbridging occurs.
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  • 3
    Electronic Resource
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    New York, NY : Wiley-Blackwell
    Cell Motility and the Cytoskeleton 4 (1984), S. 431-441 
    ISSN: 0886-1544
    Keywords: dynein ; chromatophores ; permeabilization ; melanosomes ; motility ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Teleost chromatophores are filled with individual pigment granules that rapidly aggregate to the cell center or become dispersed throughout the cytoplasm in response to environmental stimuli. Microtubules appear to be required for pigment aggregation (movement toward the cell center), and recent findings have suggested that a dynein-like ATPase may participate in force production. Based on previous studies, however, it has been argued that pigment aggregation does not require energy directly, a view that supports the involvement of an elastic component in granule movement. To examine this point further, we have reinvestigated the energy requirements for pigment aggregation using both intact cells and detergent-permeabilized cell models of Fundulus melanophores. Poisons of oxidative phosphorylation, namely, 2,4 dinitrophenol and NaCN, reversibly inhibit melanosome aggregation in response to adrenaline. Inhibition of movement results directly from depletion of intracellular ATP, since pigment translocation can be reactivated in permeabilized cells by the addition of exogenous ATP to the lysis buffer. Non-hydrolyzable analogues, including β,γ-imidoadenosine-5′-triphosphate (AMPPNP), β,γ-methylene adenosine-5′-triphosphate (AMPPCP), and ATPγS, will not substitute for ATP in reactivation of movement. Similarly, other nucleotides such as ADP, AMP, GTP, CTP, and ITP, have limited ability to support melanosome aggregation in metabolically poisoned cells subjected to detergent lysis. ATP itself has no effect on intact cells. These results indicate that melanosome aggregation is ATP-dependent and energy-driven, and are consistent with a role for a force-transducing ATPase in particle movement.
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Cell Motility and the Cytoskeleton 4 (1984) 
    ISSN: 0886-1544
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
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  • 5
    Electronic Resource
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    New York, NY : Wiley-Blackwell
    Cell Motility and the Cytoskeleton 4 (1984), S. 41-55 
    ISSN: 0886-1544
    Keywords: Leptodiscinae ; Dinoflagellates ; contractility ; non-actin filaments ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: The Leptodiscinae, a group of marine Dinoflagellates, are good material for the study of contraction though they cannot be collected in abundance. Their cell bodies are flattened anteroposteriorly (Leptodiscus, Leptophyllus, and Leptospathium) and are able to contract suddenly when the surrounding water is disturbed.Electron microscopical observations have shown that the structures responsible for the contraction consist of a layer of parallel filaments located beneath the cell membrane of some specialized parts of the body. These filaments seem to be nonactin (NAF) because of their diameter (2.5-3 nm) and because they are not decorated by heavy meromyosin (HMM). They appear helically coiled and doubly twisted, and form tubular structures when contracted.
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  • 6
    Electronic Resource
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    New York, NY : Wiley-Blackwell
    Cell Motility and the Cytoskeleton 4 (1984), S. 25-27 
    ISSN: 0886-1544
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
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  • 7
    Electronic Resource
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    New York, NY : Wiley-Blackwell
    Cell Motility and the Cytoskeleton 4 (1984), S. 183-196 
    ISSN: 0886-1544
    Keywords: tubulin ; assembly ; mitotic apparatus ; bimane ; fluorescence microscopy ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Fluorescent derivatives of cellular proteins that retain their native characteristics have become useful probes to investigate the dynamics of specific cytoskeletal proteins. In the experiments reported here, a previously characterized fluorescent derivative of tubulin, bimane-tubulin [Wadsworth and Sloboda, 1982a], was used to investigate microtubule assembly in vitro. The results demonstrate that bimanetubulin was competent to assemble onto a variety of organizing centers in vitro, including microtubule organizing centers (MTOCs) present in homogenates of sea urchin eggs, isolated mitotic apparatuses (MAs), and lysed mitotic cells. When homogenates of fertilized sea urchin eggs containing MTOCs were incubated with bimane-tubulin at 37°C, discrete areas of linear fluorescence were observed. Only diffuse fluorescence was observed when calcium or colchicine was added to the homogenate or if the temperature was maintained at 0°C. Negative-stain electron microscopy of the fluorescent arrays revealed morphologically normal microtubules radiating from electron dense regions. When mitotic spindles, isolated in glycerol containing buffers and therefore cold stable, were incubated with bimane-tubulin, linear fluorescence was observed emanating from the spindle poles but not from the region occupied by the kinetochores. MAs incubated with bimane-labeled bovine serum albumin or bimane-labeled microtubule-associated proteins showed only diffuse fluorescence. However, when mitotic cells which were hypotonically lysed in the absence of detergents or microtubule stabilizing solvents, were perfused with bimane-tubulin intense fluorescence was observed in the asters and throughout the spindle. Two experiments suggested that the fluorescence observed in the results outlined above was due to the assembly of normal microtubules from the fluorescent subunits. First, the observed fluorescence was sensitive to cold temperataure, which is known to disassemble microtubules. Second, when the isolated, fluorescent MAs were examined by thin section electron microscopy, microtubules of normal diameter were seen. No aggregated material appeared associated with the walls of the microtubules, which might have been expected if the fluorescent protein was nonspecifically adsorbed to the microtubules. The results of these experiments demonstrate that isolated, stabilized MAs support the growth of new microtubules from the spindle poles while labile spindles, present in lysed cells, incorporate fluorescent tubulin throughout the spindle and asters. The significance of these results for hypotheses concerning microtubule assembly and disassembly during mitosis is discussed.
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  • 8
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    New York, NY : Wiley-Blackwell
    Cell Motility and the Cytoskeleton 4 (1984), S. 7-23 
    ISSN: 0886-1544
    Keywords: axoplasm ; elastic modulus ; viscosity ; motility ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: A magnetic sphere viscoelastometer has been developed to peform rheological experiments in living axoplasm of Loligo pealei. The technique includes the use of a calibrated magnetic sphere viscoelastometer on surgically implanted ferro-magnetic spheres in intact squid giant axons. The axoplasm was discerned to be “living” by the biological criterion of tubulovesicular organelle motility, which was observed before and after experimentation. From these in vivo experiments, new structural characteristics of the axoplasm have been identified. First, analysis of magnetic sphere trajectories has shown the axoplasm to be a complex viscoelastic fluid. Directional experimentation showed that this material is structurally anisotropic, with a greater elastic modulus in the direction parallel to the axon long axis. Second, both magnetic sphere and in vivo capillary experiments suggested that the axoplasm is tenaciously anchored to the axolemma. Third, it was found that axoplasm could be modelled as a linear viscoelastic material in the low shear rate range of 0.0001 to 0.004 s-1. The simplest mechanical model incorporating the discovered properties of the material in this range is Burger's model.
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  • 9
    Electronic Resource
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    New York, NY : Wiley-Blackwell
    Cell Motility and the Cytoskeleton 4 (1984) 
    ISSN: 0886-1544
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
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  • 10
    Electronic Resource
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    New York, NY : Wiley-Blackwell
    Cell Motility and the Cytoskeleton 4 (1984), S. 103-119 
    ISSN: 0886-1544
    Keywords: cilia ; metachrony ; serum immunoglobulins ; IgM ; Mytilus edulis ; cystic fibrosis ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Human IgM and a bovine, IgM-enriched serum fraction isolated from normal adult serum at concentrations of 0.25-1 mg/ml protein induced a pronounced increase in the metachronal wavelength of the lateral (L) cilia of the sea mussel Mytilus edulis without altering their beat frequency. This change in activity was indistinguishable from that induced by 50% adult human or bovine serum. At protein concentrations ranging from 1-9 mg/ml, human IgG or a bovine, IgG-enriched serum fraction had no or little effect on the activity of the L cilia. Similarly, neither monomeric (8S) human IgM (0.25 mg/ml) nor monospecific pentameric IgM (1 mg/ml) isolated from Waldenström's macroglobulinemia patients altered the metachrony of the L cilia. Indirect immunofluorescence demonstrated that both bovine and human IgM became attached almost exclusively to the L cilia, while very little bovine or human IgG was found to associate with these cilia.The results of this study suggest that serum IgM specifically binds to the L cilia of Mytilus in an antigen-antibody manner and agglutinates adjacent cilia into blocks or bundles, thereby increasing the coupling between cilia. As a result, the wavelength of the metachronal coordination is increased. The origin of these ciliary antibodies and their significance to ciliary bioassays used to monitor serum for the detection of cystic fibrosis are discussed.
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  • 11
    Electronic Resource
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    New York, NY : Wiley-Blackwell
    Cell Motility and the Cytoskeleton 4 (1984), S. 417-430 
    ISSN: 0886-1544
    Keywords: flagella ; image analysis ; microcomputer ; motility ; parameter estimation ; Simplex method ; spermatozoa ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Parameters to describe flagellar bending patterns can be obtained by a microcomputer procedure that uses a set of parameters to synthesize model bending patterns, compares the model bending patterns with digitized and filtered data from flagellar photographs, and uses the Simplex method to vary the parameters until a solution with minimum root mean square differences between the model and the data is found. Parameters for Chlamydomonas bending patterns have been obtained from comparison of shear angle curves for the model and the data. To avoid the determination of the orientation of the basal end of the flagellum, which is required for calculation of shear angles, parameters for sperm flagella have been obtained by comparison of curves of curvature as a function of length for the model and for the data. A constant curvature model, modified from that originally used for Chlamydomonas flagella, has been used for obtaining parameters from sperm flagella, but the methods can be applied using other models for synthesizing the model bending patterns.
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  • 12
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    New York, NY : Wiley-Blackwell
    Cell Motility and the Cytoskeleton 4 (1984), S. 77-87 
    ISSN: 0886-1544
    Keywords: Chlamydomonas ; flagella ; cell surface ; adhesion ; glycoproteins ; iodination ; lactoperoxidase ; Iodogen ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: The Chlamydomonas flagellar surface exhibits interesting adhesive properties that are associated with flagellar surface motility. This dynamic surface property can be exhibited as the binding and movement of small polystyrene microspheres or as the interaction of the flagellar surface with a solid substrate followed by whole cell locomotion, termed “gliding.” In order to identify flagellar surface proteins that mediate substrate interaction during flagellar surface motility, two immobilized iodination systems were employed that mimic the conditions for flagellar surface motility: small polystyrene microspheres derivatized with lactoperoxidase, and large glass beads derivatized with Iodogen. Use of these iodination conditions resulted in preferential iodination of a high-molecular-weight glycoprotein with apparent molecular weight of 300,000-350,000. These results suggest this glycoprotein as a major candidate for the surface-exposed adhesive component that directly interacts with the substrate and couples the substrate to a system of force transduction presumed to be located within the flagellum.
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  • 13
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    New York, NY : Wiley-Blackwell
    Cell Motility and the Cytoskeleton 4 (1984), S. 129-135 
    ISSN: 0886-1544
    Keywords: amoeboid motion ; chemoattractants ; chemotaxis ; Dictyostelium ; filopodia ; folic acid ; pterins ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Living vegetative D. discoideum amoebae were studied to determine whether their filopodia respond to folic acid, a chemoattractant for these cells. Exponentially growing amoebae (ca. 10 μm diameter) exhibit 5-30 μm long filopodia; at stationary phase, aggregation competent amoebae have numerous multibranched filopodia up to 100 μm long. Folic acid was observed to stimulate production, elongation, and branching of filopodia with its effects progressively changing as the amoebae approach aggregation. Filopodial construction was also found to be dependent upon Mg2+ levels. The significance of these results is discussed with respect to progressive changes within the vegetative phase as well as to the mechanisms of amoeboid movement, pseudopodial activity, and chemotaxis.
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  • 14
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    Cell Motility and the Cytoskeleton 4 (1984), S. 29-40 
    ISSN: 0886-1544
    Keywords: microfilaments ; microtubules ; contraction ; collagen gel ; fibroblasts ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: In vitro models have been developed recently to study the ability of fibroblasts to generate tensile force within collagen gels. The present study was initiated to assess the role of the cytoskeleton in the cell shape changes and force generation in one such model system. Porcine periodontal ligament fibroblasts (PPLF) were cultured within three-dimensional collagen gels attached to glass coverslips. Fluorescence microscopy, using nitrobenzooxadizole (NBD)-phallacidin labeling for microfilaments and tubulin antibody staining for microtubules, was combined with phase and Nomarski optics to determine the intra- and extracellular architecture of the cells and collagen fibers. Samples were observed from 30 minutes to 24 hours after initiation of cell attachment. During attachment and spreading, NBD-phallacidin staining changed dramatically until large microfilament bundles became prominent. Collagen fiber alignment, compaction, and finally tearing from the coverslip occurred during this time. After release of tension, microfilament bundles were no longer evident. The change in microtubule distribution during these processes was less dramatic, appearing to follow the change in cell shape. These results indicate that microfilaments play an essential role in generating force to align and compact collagen, while microtubules may have a secondary role only.
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  • 15
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    Cell Motility and the Cytoskeleton 4 (1984), S. 241-247 
    ISSN: 0886-1544
    Keywords: cytoskeleton ; centrosome ; tonofilaments ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: We present observations on the relative location of the centriole and keratin filament cap in motile PtK1 cells. Subconfluent cells were double labeled with anticentriole and antikeratin sera. These preparations revealed that the centriole is separate from, but neighboring, the keratin filament cap. Serial ultrathin sections confirm this observation. These observations are consistent with the idea that the microtubule organizing center and intermediate filament distribution center are not identical or concentric in PtK1 cells.
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  • 16
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    Cell Motility and the Cytoskeleton 4 (1984), S. 169-181 
    ISSN: 0886-1544
    Keywords: cytoskeleton ; motility ; cell spreading ; epithelial cells ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Reorganization of intermediate filaments during cell spreading is examined by immunofluorescence, electron microscopy, and time-lapse video microscopy. A juxtanuclear cap, believed to correspond to the intermediate filament distribution center, was observed to be spatially related to the organization of the intermediate filament network as cells spread. A keratin cap was observed, which appeared spontaneously in motile PtK1 cells. Cap formation may be a consequence of retraction of intermediate filaments from the cytoplasm as cells move. The position of this juxtanuclear cap is related to the direction of movement, located on the side of the nucleus near the advancing edge of the cell. As the cell spreads, the cap disappears as the keratin filament network returns to the cytoplasm. Evidence presented here is consistent with the hypothesis that the distribution center mediates keratin filament organization during cell shape change.
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  • 17
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    Cell Motility and the Cytoskeleton 4 (1984), S. 227-229 
    ISSN: 0886-1544
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
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  • 18
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    Cell Motility and the Cytoskeleton 4 (1984), S. 269-281 
    ISSN: 0886-1544
    Keywords: microtubules ; microfilaments ; filopodia ; cell spreading ; coelomocytes ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Sea urchin coelomocytes were used as a model system to investigate the distribution and role of microtubules and microfilaments in cell spreading and filopodial formation. By using immunoblot characterized antisera to tubulin and actin coupled with immunofluorescence techniques, cellular protrusions were seen to contain actin filaments but no microtubules. Cells depleted of MT's by cold and colcemid treatments could attach, spread, and transform to the filopodial morphology normally.
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  • 19
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    Cell Motility and the Cytoskeleton 4 (1984), S. 297-303 
    ISSN: 0886-1544
    Keywords: exocytosis ; chromaffin cells ; vesicle release ; light microscope ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Cultured bovine adrenal medullary chromaffin cells were stimulated with the secretogogues Ba2+ or carbamyl choline plus Ca2+. With video-enhanced contrast, differential interference contrast microscopy, small vesicles were found to appear on the cell surface during stimulation. The structures were of lower refractive index than the cytoplasm, and their appearance required several tenths of a second. The vesicles are thought to correspond to omega figures seen with electron microscopy due to exocytosis. Many of the structures disappeared within a few seconds, but some appeared to coalesce into larger structures. The large structures may lead to the vacuoles that have been demonstrated to be present following stimulation. The nature of the cellular elements responsible for the vesicle which appeared on the surface was not found with either differential interference or interference reflection microscopy. The simplest explanation is that the refractive index of the elements is similar to that of the cell, and therefore the elements cannot be seen.
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  • 20
    ISSN: 0886-1544
    Keywords: fibroblast ; permeabilized cell model ; Ca2+-dependent contraction ; calmodulin ; phosphorylation ; myosin light chain ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Human lung fibroblast MRC-5 cells treated with Triton X-100 (MRC-5 cell models) were able to contract in the presence of MgATP and Ca2+ of more than 1 μM. Immunofluorescence microscopy with antibodies to actin and myosin 20,000-dalton (20 Kd) light chain revealed that stress fibers were prominent in MRC-5 cell models. Use of a fluorescent actin probe, 7-nitrobenz-2-oxa-1,3-diazole-phallacidin permitted visualization of contraction of the stress fibers in the presence of MgATP and Ca2+. Of the proteins in MRC-5 cell models, only a myosin 20 Kd light chain was phosphorylated in a Ca2+-dependent manner. This Ca2+-dependent phosphorylation of the 20 Kd light chain closely corresponded with the contraction of MRC-5 cell models: 1) Both phosphorylation of the 20 Kd light chain and contraction of MRC-5 cell models were inhibited by calmodulin antagonists such as N-(6-aminohexyl)5-chloro-1-napthalene sulfonamide. 2) The threshold Ca2+ concentration for phosphorylation of the 20 Kd light chain was similar to that for contraction of MRC-5 cell models. Both were lowered by exogenous calmodulin in a concentration-dependent manner. 3) The 20 Kd light chain was thiophosphorylated by incubation of MRC-5 cell models with an ATP analogue, adenosine 5′-0-(3-thiotriphosphate) only in the presence of Ca2+. After this treatment, MRC-5 cell models lost the Ca2+-dependence for contraction. These results indicate that Ca2+-calmodulin-dependent phosphorylation of myosin 20 Kd light chain is required for contraction of MRC-5 cell models.
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  • 21
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    Cell Motility and the Cytoskeleton 4 (1984) 
    ISSN: 0886-1544
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
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  • 22
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    Cell Motility and the Cytoskeleton 4 (1984), S. 197-213 
    ISSN: 0886-1544
    Keywords: gelation ; actin ; filamin ; cytoplasm ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: We have compared the meniscus depletion assay and falling ball viscometry, two means of assessing the extent of gelation in actin-based systems using mixtures of actin and the actin-binding protein filamin. We examined the effect of varying the concentrations of actin and filamin in both assays. The interaction of actin and filamin was detected only above a threshold concentration of filamin. This threshold concentration was lower for falling ball viscometry than for the meniscus depletion assay at equal actin concentrations. At constant concentrations of filamin, an increase in actin concentration caused an increase in apparent viscosity measured by the falling ball assay, but a decrease in sedimentability detected by the meniscus depletion assay. The rate of sedimentation of actin was dependent on the molar ratio of actin to filamin. At each molar ratio, the sedimentation of actin was not dependent on the specific concentrations of actin and filamin used. The apparent viscosity was dependent on both the molar ratio and the specific concentrations of actin and filamin. To relate the present results to earlier studies, we examined mixtures of actin and filamin using a macroscopic assay of gelation (tube tipping assay), and polarized light microscopy. The effect of increasing filamin concentration in the four assays was compared at three actin concentrations. Mixtures of actin and filamin whose apparent viscosities were low enough to be estimated by falling ball viscometry were optically isotropic fluids that flowed out of inverted test tubes. Mixtures of actin and filamin in the range of sensitivity of the meniscus depletion assay were either viscous fluids or gels, and were either optically isotropic or anisotropic. Thus, the four assays provide different estimates of gelation. Both the meniscus depletion assay and falling ball viscometry can be used to determine relative gelation activity, but neither can be used as a quantitative assay of gelation.
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  • 23
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    Cell Motility and the Cytoskeleton 4 (1984), S. 1-5 
    ISSN: 0886-1544
    Keywords: motility ; power output ; muscle ; flagella ; cytokinetic furrow ; mitotic spindle ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Cellular motile systems as diverse as muscle and the mitotic spindle have been compared by their specific power output: the maximum power they develop per unit of engine volume. Striated muscles and flagella have high specific output; their performance is comparable to that of typical automobile engines. The cytokinetic furrow and the mitotic spindle have very much lower specific power output. The furrow's output is 7,000 times lower than muscle and the spindle's is 300,000 times lower. Different macromolecules have been used to generate power in systems with similar output (muscles and flagella) and, conversely, the same macromolecular motor has been used in systems with very different output (muscles and cytokinetic furrows). The common feature amid this diversity is adaptation to a particular biological role, which specific power output reflects very well. High values are found where a powerful, compact engine should be advantageous, while low values are found where precision, not power, matters most.
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  • 24
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    Cell Motility and the Cytoskeleton 4 (1984), S. 469-503 
    ISSN: 0886-1544
    Keywords: cytogel ; actomyosin ; Physarum ; oscillations ; mechanics ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: The contractility of actomyosin gels is the basis for a variety of cellular motility phenomena. We present here a mechanical analysis of contractile gels. By making certain hypotheses on the chemical regulation of cytogel contraction we formulate a model for the rhythmic contractions of plasmodia in the slime mold Physarum polycephalum which is in accord with a number of experimental observations.
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  • 25
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    Cell Motility and the Cytoskeleton 4 (1984), S. 57-71 
    ISSN: 0886-1544
    Keywords: actin ; calcium ; coelomocytes ; ionophore ; pH ; shape transformation ; video microscopy ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: We have investigated the ability of the Ca+ + ionophore A23187 to induce the transformation of petaloid sea urchin coleomocytes to the filopodial form. The response of individual cells to different media was observed with time-lapse phasecontrast video microscopy. In the presence of 1 mM CaCl2, isotonic medium containing 1-5 μM A23187 produces a similar shape transformation to that caused by hypotonic shock. Higher concentrations of ionophore (10-20 μM) induce the formation of filopodia that are thinner and less rigid than those generated by hypotonic shock or low doses of ionophore. A23187 also induces shape transformation in highly flattened cells that do not respond fully to hypotonic shock. The induction of cytoplasmic alkalinization by NH4Cl, methylamine-HCl, or the Na+ ionophore monensin does not induce shape transformation, suggesting that increased intracellular pH is not the stimulus for this process. Ultrastructural changes in cytoskeletal organization were examined in negatively stained detergent-extracted cells. Low doses of ionophore produce filopodia that are indistin-guishable from those of hypotonically shocked cells, with actin filament bundles that are straight and cohesive along their entire length. High concentrations of ionophore produce filopodia with filament bundles that branch repeatedly and splay apart near their tips, forming loops and irregular curves. These results suggest that an increase in intracellular free Ca+ + concentration acts as the trigger that stimulates coelomocyte shape transformation, but that abnormally high concentrations of intracellular Ca+ +, produced by high doses of ionophore, interfere with actin filament bundling.
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    Cell Motility and the Cytoskeleton 4 (1984), S. 121-128 
    ISSN: 0886-1544
    Keywords: axonal transport ; ATP ; nucleotides ; saltatory movement ; dynein ; video microscopy ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: In a permeabilized axon model, exogenous ATP can reactivate intraaxonal saltatory organelle movements (microscopically visible manifestations of fast axonal transport). We have studied the dependence of the reactivated movements on the ATP concentration and have also examined the nucleotide specificity of the reactivation. Organelle transport was visualized in isolated lobster giant motor axons using Nomarski optics and video microscopy. The axons were permeabilized with saponin, and movement was reactivated with ATP or other nucleotides. Some slight movement was seen with ATP concentrations as low as 10 μM. The velocity and frequency of the reactivated transport increased with increasing ATP concentrations up to about 5 mM. Movement was also reactivated by deoxyadenosine triphosphate, but not by AMP-PNP (a nonhydrolyzable ATP analogue), ADP, or AMP. Although other nucleotides (CTP, GTP, UTP, ITP) could reactivate transport, movement equivalent to that produced by 0.1 mM ATP was only seen with tenfold or greater concentrations of the other nucleotides. This pattern of specificity is consistent with the hypothesis that a dynein-like ATPase, rather than a myosin, is involved in fast axonal transport.
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    Cell Motility and the Cytoskeleton 4 (1984), S. 137-149 
    ISSN: 0886-1544
    Keywords: anti-fluorescein ; fluorescent analog cytochemistry ; molecular cytochemistry ; microinjection ; actin ; acetamidofluorescein-actin ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Fluorescent analogs of cellular components are finding increasing use in the field of cell biology. The power of this technique can be augmented by the use of antibodies specific for the fluorophore to visualize selectively the fluorescent analog at the electron microscope level. Rabbit antibodies specific for fluorescein were elicited and purified according to published methods (Lopatin and Voss [1971]: Biochemistry 10:208). Immune sera and IgG formed precipitin lines with fluorescein-labeled proteins in Ouchterlony immunodiffusion assays, and significantly quenched the fluorescence of fluorescein-labeled proteins. Immune IgG and Fab fragments decorated fluorescein-labeled actin, but not unlabeled actin, in negative-stained preparations. Anti-fluorescein IgG was used for immunofluorescent localization of fluorescein-labeled actin following microinjection of the fluorescent analog into living cells. This approach was extended to the immunoelectron microscopic localization of the injected analog at the subcellular level by the use of an electron-dense marker coupled to goat anti-rabbit IgG. Many other fluorescent probes also can be used as haptens for production of antibodies. Therefore, a general method for localizing fluorescently labeled molecules at the electron microscopic level is now available. Several other applications of anti-fluorescein antibody in studies involving fluorescent analogs are also suggested.
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    Cell Motility and the Cytoskeleton 4 (1984), S. 76-76 
    ISSN: 0886-1544
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
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  • 29
    ISSN: 0886-1544
    Keywords: fast axonal transport ; mitochondria ; membrane receptors ; cytoskeleton ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: In living tissue, membrane-bound organelles, including mitochondria, move along parallel cytoplasmic pathways. Motion is directed and tends to be confined to a single path. Deviations from this single path motion are rare. When present, however, they tend to occur at points of intersection of cytoskeletal linear elements (LE). Such intersections are relatively uncommon in intact axons and extruded axoplasm. However, we have found that such intersections can be produced in extruded preparations by shear forces directed tangential to the axoplasmic surface.We have studied the detailed behavior of mitochondria in extruded squid axoplasm. Special attention was directed to the relationship between mitochondrial shape changes and orientation of cytoskeletal LE. The most striking of these changes in shape is branching. In this process, the mitochondrion transiently assumes a triradial (three-ended) shape. This appearance may be maintained for seconds to minutes before the normal cylindrical shape is resumed by absorption of either the newly formed end or, more commonly, one of the original ends. The frequency of branching appears to be dependent on the degree of cytoskeletal organization. It becomes more common as the number of apparent intersections between cytoskeletal LE increases. Further, the formation of new ends seems to occur along paths defined by cytoskeletal elements.These observations suggest that the mitochondrial membrane is multivalent. That is, it contains multiple sites capable of interacting with the axonal force generation apparatus. Furthermore, LE in the cytoskeleton may indicate the paths along which these interactions are permissible.
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    Cell Motility and the Cytoskeleton 4 (1984), S. 151-153 
    ISSN: 0886-1544
    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
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    Cell Motility and the Cytoskeleton 4 (1984), S. 231-239 
    ISSN: 0886-1544
    Keywords: pseudostereoscopy ; particle speed distribution ; velocity distribution ; fast axonal transport ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: We describe a simple method for direct visualization of the velocity distribution of particles moving against an immobile background. The technique involves pseudostereoscopic viewing of image pairs separated by an appropriate time interval in a sequential recording of the subject. Under these conditions, the positive or negative parallax arising from particle motion results in the binocular image of a particle being perceived as raised or lowered relative to an immobile background plane depending on its direction of movement, and with the degree of perceived elevation being proportional to its speed. In effect, the binocular optic axis becomes a velocity (speed) axis under these conditions. The technique is illustrated with examples of image pair sequences showing fast axonal transport in lobster and squid axons using video-enhanced differential interference contrast microscopy. However, the pseudostereoscopic method is quite generally applicable to both microscopic and macroscopic time-dependent phenomena. Particle speeds can be quantitated using standard procedures for measuring frame-to-frame particle displacements, or alternatively, by determination of parallax using stereogrammatic methods. It should be also readily adaptable for on-line monitoring of particle velocity distribution, particularly in video systems where frame buffers can be utilized to extract and present serial image pairs having any desired time separation from video-taped sequences.
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    Cell Motility and the Cytoskeleton 4 (1984), S. 304-305 
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    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
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    Cell Motility and the Cytoskeleton 4 (1984), S. 305-314 
    ISSN: 0886-1544
    Keywords: cell surface motility ; axopodia ; reticulopodia ; Allogromia ; Echinosphaerium (Actinosphaerium) nucleofilum ; surf-riding ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: The mechanism responsible for the energy-dependent movement of membrane components (ie, surface motility) is unknown. Recently a potentially unifying model, termed “surf-riding” [Hewitt, 1979] or “surf-boarding” [Berlin and Oliver, 1982], has been proposed to explain surface motility. Using phase-contrast light microscopy and membrane surface markers (polystyrene microspheres), we have tested the surf-riding/surf-boarding hypothesis on two protozoan systems: the axopodia of the heliozoan Echinosphaerium nucleofilum and the reticulopodial networks of the allogromiid foraminiferans Allogromia laticollaris and Allogromia sp, strain NF. Our evidence indicates that surface motility, as displayed by these organisms, does not occur by a surf-riding/surf-boarding mechanism. Previouś observations on surface motility associated with the Chlamydomonas flagellum indicate that this system is also incompatible with the surf-boarding/surf-riding hypothesis.
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    Cell Motility and the Cytoskeleton 4 (1984), S. 403-404 
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    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
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    Cell Motility and the Cytoskeleton 4 (1984) 
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    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
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    Cell Motility and the Cytoskeleton 4 (1984), S. 405-416 
    ISSN: 0886-1544
    Keywords: cardiac muscle ; myofibril ; cell spreading ; Z bands ; alpha-actinin ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Cardiac myocytes were isolated from 5-6-day-old chick embryos and allowed to spread in culture. The distribution of alpha-actinin in the cells was followed for five days in culture by exposing permeabilized cells to rhodamine-labeled alpha-actinin and also by injecting the labeled alpha-actinin into living myocytes. In addition to labeling the Z bands of sarcomeres, the added alpha-actinin also labeled small particles that were usually arranged periodically in linear arrays with a spacing between particles of 0.3-2.0 μm. Actin was localized between the particles of alpha-actinin by means of fluorescein-labeled heavy meromyosin. The punctate localization of alpha-actinin was prominent in pseudopods, behind ruffles, and at the periphery of spreading cells. Long rows of particles of alpha-actinin were often parallel to one another with the alpha-actinin particles in register. These linear arrays appeared to merge laterally to form strands with broader concentrations of alpha-actinin. Other linear arrays were parallel to myofibrils in the cell and some extended outward from the ends of myofibrils. We conclude that during spreading of cardiac myocytes, myofibrils form at the cell periphery behind the extending margins of the cell, and that the aggregates of alpha-actinin found in these areas are nascent Z bands in the forming myofibrils.
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    Cell Motility and the Cytoskeleton 4 (1984), S. 249-267 
    ISSN: 0886-1544
    Keywords: Paramecium ; trifluoperazine ; cilia ; calmodulin ; calcium ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Trifluoperazine (TFP), a drug that binds to Ca2+-calmodulin (CaM) complexes, altered swimming behavior not only in living paramecia, but also in reactivated, Triton-extracted “models” of the ciliate. By comparing the responses of living cells and models, we have ascertained that two sites of drug action exist in paramecium cilia. Swimming movements were recorded in darkfield stroboscopic flash photomicrographs; this permitted accurate quantitation of velocities and body-shape parameters. When living paramecia were incubated in a standard buffer containing 10 μM TFP, their speed of forward swimming fell over several minutes and their bodies shortened. Untreated paramecia backed up repeatedly and frequently upon transfer to a solution containing barium ions (the “barium dance”), but cells preincubated in TFP did not “dance.” Instead they swam forward slowly for long periods of time without reversing and occasionally then exhibited abnormally prolonged reversals. W7 effects on swimming mimicked low doses of TFP, and the analog W5 did not visibly alter normal swimming patterns. These results suggest that TFP induces a decrease in the intracellular pCa of living paramecia, perhaps by reducing the efficiency of a calmodulin-activated calcium pump in the cell membrane. Paramecia extracted with Triton X-100 and reactivated to swim forward (7 ≥ pCa ≥ 6) were not affected by addition of up to 40 μM TFP to the reactivation medium. We conclude that the main drug effect in living cells is probably not at the axoneme. However, at low pCa, TFP directly affected the ciliary axoneme to shift its behavior to one characteristic of a higher pCa: TFP inhibited backward swimming in models reactivated at pCa 〈 6; instead they swam forward or rocked in place. The mechanism of ciliary reversal in paramecium may therefore depend on an axonemal Ca+-sensor, possibly bound CaM, which is affected by TFP only at low pCa, as has been postulated for other types of cilia.
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    Cell Motility and the Cytoskeleton 4 (1984) 
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    Keywords: Life and Medical Sciences ; Cell & Developmental Biology
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  • 39
    ISSN: 0886-1544
    Keywords: microtubule ; tubulin ; MAPs ; calcium ; mitosis ; unfertilized sea urchin egg ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Cytoplasmic tubulin purified from unfertilized sea urchin eggs self-assembles in the absence of microtubule-associated proteins (MAPs) [Suprenant and Rebhun, 1983; Detrich and Wilson, 1983] with a critical concentration for polymerization of 0.8 mg/ml at 15-18°C, a value well below the 3 mg/ml tubulin present in these eggs [Pfeffer et al, 1976]. Studies of the calcium sensitivity of unfertilized S. purpuratus (sea urchin) egg tubulin were initiated to help understand how this tubulin is maintained unassembled in the unfertilized egg. Egg microtubules, assembled at physiological temperatures (15-18°C) were depolymerized by a 100-fold lower free calcium concentration than egg microtubules assembled at the higher temperatures (25-37°C) generally used to assemble mammalian brain microtubules. The initial rate of egg microtubule assembly was much more sensitive to calcium than was microtubule depolymerization at steady state at 37°C. However, both processes were sensitive to near physiological free calcium of free calcium for depolymerization than microtubules assembled at 18°C from egg tubulin alone. While calcium regulatory MAPs have not yet been found in sea urchin eggs, the fact that brain MAPs interact with egg tubulin and regulate both its critical concentration for polymerization [Suprenant and Rebhun, 1983] and its calcium sensitivty, suggests that such regulatory molecules exist. These results suggest that sea urchin egg tubulin assembly in vivo could be controlled by variations in interacellular calcium levels acting in concert with urchin egg proteins similar in function to brain MAPs.
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    Cell Motility and the Cytoskeleton 4 (1984), S. 387-401 
    ISSN: 0886-1544
    Keywords: bull sperm flagella ; motility ; time course ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Detailed measurements were made of the time course of the motion of bull spermatozoa. Fourier analysis of the data showed the time course to be basically sinusoidal within 2% to 3%. An asymmetry in the motion was present, resulting in a second harmonic component in the Fourier spectra of normal sperm of approximately 11% of the main component. When the energy metabolism of the sperm was inhibited or when the external viscosity of the medium was raised, the asymmetry was reduced. When the internal Mg2+ content of the sperm was lowered, the asymmetry was increased. The asymmetries and the corresponding second harmonic components in the Fourier spectra were correlated with the overall bend shape of the sperm and with the curvature of the path in which the sperm were swimming. Model calculations showed that the asymmetry could reside in either the internal active moments in the sperms or in the stiffness of the sperm fiagella.
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    Cell Motility and the Cytoskeleton 4 (1984), S. 443-468 
    ISSN: 0886-1544
    Keywords: actin ; microfilaments ; HMM ; phagocytosis ; cytochalasin ; Paramecium ; fluorescence microscopy ; electron microscopy ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Using heavy meromyosin (HMM) or the fragment S1 of myosin as probes for actin microfilaments, we studied their organization in Paramecium both by fluorescence and electron microscopy.In interphasic cells, HMM decorates (a) most prominently the periphery of nascent and young food vacuoles and their route during the early phase of their intracellular transit; (b) a thin meshwork radiating from the gullet throughout the cytoplasm; (c) a small area beneath the pore of contractile vacuoles and beneath the cytoproct when open to release food residues. Most of these HMM-decorated structures are in close contact with microtubular arrays. All HMM decoration disappears in dividing cells and in cytochalasin-treated cells. In vivo, the drug immediately blocks food vacuole formation but does not affect cytokinesis, cyclosis, contractile vacuole pulsation, defecation, or nuclear movements.The data show that, as in the cells of other organisms, actin microfilaments form defined arrays that undergo physiologically controlled cycles of assembly/disassembly. These arrays contribute (at least in the phagocytotic process) to diverse types of movement: constriction, membrane fusion, and migration of food vacuoles. However, aside from their massive concentration along the phagocytotic tractus, actin microfilaments are neither major structural components of Paramecium cytoplasm nor the only cytoskeletal components ensuring motility or contractility processes.
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    Cell Motility and the Cytoskeleton 4 (1984), S. 155-167 
    ISSN: 0886-1544
    Keywords: taxol ; microtubules ; mitosis ; mitotic spindle ; calcium ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Taxol stabilizes or promotes the assembly of microtubules. In this report we characterize the rate, extent, and reversibility of taxol stabilization of calciumlabile microtubules in isolated mitotic spindles, principally from embryos of the sand dollar Echinarachnius parma. The intense depolymerizing action of 100 μM Ca2+ was used to assess the extent of stabilization by taxol. Changes in spindle microtubule assembly were evaluated and recorded by measuring changes in spindle birefringent retardation (BR). Membrane-free mitotic spindles, isolated with a calcium-chelating, nonionic detergent buffer, were stored in an EGTA-gylcerol storage buffer to prevent microtubule depolymerization. When perfused with an EGTA-buffer without glycerol, microtubules in these isolated spindles depolymerized gradually over 60-120 min; but in isolated spindles perfused with buffer that contained 100 μM Ca2+, BR decreased by 90% within 2-5 sec. In contrast, spindles that were pretreated for 3 min with 1 μM taxol, or for about 30 sec with 10 μM taxol, lost less than 10% of their initial BR when perfused with buffer containing 100 μM Ca2+. The rate and extent of microtubule stabilization by taxol depended on both the concentration and the duration of exposure to taxol. Taxol stabilization was reversible. After a 15 min preincubation with 1 μM or 10 μM taxol then washout, stability of spindle BR to 100 μM Ca2+ decreased exponentially with a time constant of 30-60 min. Thus taxol dissociates from spindle microtubules at significant rates; taxol-stabilized microtubules are not “fixed.”
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    Cell Motility and the Cytoskeleton 4 (1984), S. 215-226 
    ISSN: 0886-1544
    Keywords: sperm motility ; flagellum ; axoneme ; microscopy ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Iontophoretic application of ATP to the flagellum of the demembranated hamster spermatozoon produced a planar pair of bends at the two ends of the stimulated site. During bend propagation, torsion appeared in the vicinity of the interbend in some responses such that the distal bend was twisted clockwise when viewed from the base of the flagellum. This pattern of propagation is consistent with the instantaneous configurations of free-swimming cells previously described. The technique used here establishes that the three dimensionality arises from propagation per se, and does not depend on forces developed during swimming. The rolling of both free-swimming intact and demembranated spermatozoa was examined by two-color darkground videomicroscopy and the direction of rotation was, as predicted, always anticlockwise. A hypothetical mechanism, involving differential speeds of propagation of active sliding within the active microtubule subset, is proposed to account for the observed waveforms.
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    Cell Motility and the Cytoskeleton 4 (1984), S. 283-295 
    ISSN: 0886-1544
    Keywords: axonemal mutants ; Ca++ response ; ciliary reversal ; electrophysiology ; models ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: Six mutants of Paramecium tetraurelia, which display altered axonemal responses to Ca++, are described. The mutants, designated atalantas, are impaired in their ability to swim backward when stimulated by ions or heat; instead they spin very rapidly in one place. Three mutants, ataA1-3, are completely unable to swim backward. The three lines, however, can be distinguished from one another by their forward swimming velocities. The remaining three mutants are leaky. ataB swims backward briefly when stimulated, then stops and spins in place. ataC and ataD are extremely leaky and only display the spinning phenotype at elevated temperatures. An electrophysiological analysis reveals that all six mutants have normal membrane properties, including the Ca++ inward current under voltage clamp. When the membrane is disrupted so as to allow the axoneme free access to Ca++, wild-type cells swim backward, but the mutants do not. These data indicate the site(s) of lesion in the mutants is in the axoneme or in some step linking Ca++ influx and the axoneme, not within the ciliary membrane. These mutants may be useful in investigating the role of Ca++ in the regulation of axonemal motion.
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    Cell Motility and the Cytoskeleton 4 (1984), S. 351-370 
    ISSN: 0886-1544
    Keywords: axon ; rate ; nervous system ; tissue culture ; cell growth ; Life and Medical Sciences ; Cell & Developmental Biology
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Biology , Medicine
    Notes: A new formula calculates rates of directed axonal growth (elongation or retraction) using measurements of growth cone movements. By explicitly separating changes in axonal length from other nonelongational growth cone movements, the calculated rates reflect the detailed cellular growth mechanisms more directly than previous growth measures. In addition, the formula produces three distinct parameters of axonal elongation: n, a growth step rate; s, a growth step size; and P, a probability that a growth step leads to axonal elongation. For normal and regenerating individual chick and frog axons in culture, the formula has quantitated the following differences: the axon itself can elongate more rapidly in the chick, and the axon elongates in smaller steps in the chick. The underlying dynamics of growth of regenerating axons are quite similar to normal axons, but, in the short term, regenerating axons elongate in larger steps and at a slower rate. The distribution of these new rate measurements suggests that the elongation of axons can be usefully modelled as a one-dimensional stochastic walk.
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Most of the existing calculations of relativistic effects in many-electron atoms or molecules are based on the Dirac-Coulomb Hamiltonian HDC. However, because the electron-electron interaction mixes positive- and negative-energy states, the operator HDC has no normalizable eigenfunctions. This fact undermines the quantum-theoretic rationale for the Dirac-Hartree-Fock (DHF) equations and therefore that of the relativistic configuration-interaction (RCI) and multiconfiguration Dirac-Fock (MCDF) methods. An approach to this problem based on quantum electrodynamics is reviewed. It leads to a configuration-space Hamilton H+U which involves positive-energy projection operators dependent on an external potential U; identification of U with the nuclear potential Vext corresponds to use of the Furry bound-state interaction picture. It is shown that the RCI method can be reinterpreted as an approximation scheme for finding eigenvalues of a Hamiltonian H+U, with U identified as the DHF potential; the theoretical interpretation of the MCDF method needs further clarification. It is emphasized that if U differs from Vext one must consider the effects of virtual-pair creation by the difference potential δU = Vext - U; an approximate formula for the level-shift arising from δU is derived. Some ideas for dealing with the technical problems introduced by the projection operators are discussed and relativistic virial theorems are given. Finally, a possible scheme for adapting current MCDF methods to Hamiltonians involving projection operators is described.
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    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A recently proposed orbital optimization technique based on the use of the inverse of the level-shifted Fock operator is successfully applied to a large number of pathologically divergent cases. The possibility of eliminating convergence problems by adopting a similar modification in the operation of the orthogonal gradient method is also successfully tested.
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    International Journal of Quantum Chemistry 25 (1984), S. 817-851 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The band structure of porphyrinatonickel(II) (2) has been studied by means of crystal orbital calculations that are based on the tight-binding approximation; the computational framework is a recently developed INDO model for transition metal compounds of the 3d series. The porphyrinato polymer has been studied in an eclipsed arrangement (2a) and in a staggered conformation (2b) where neighboring layers are rotated by 41°. The total energy of the metallomacrocycle has been decomposed into one- and two-center contributions; the latter interaction parameters have been fragmented into physically feasible resonance, exchange, and classical electrostatic (electron-electron, electron-core, core-core) interactions. It is shown that individual two-center potentials between atoms in neighboring layers are prevailingly determined by the electrostatic interaction energy. The NiNi coupling in the chain is highly repulsive; important stabilizing interactions are predicted between the 3d center of one cell and the electronegative N atoms in the neighboring layers. Stabilizing and destabilizing electrostatic interaction potentials largely compensate each other; the net stabilization in the polymer comes from the accumulation of resonance and exchange increments. The unoxidized Ni(II) porphyrinato polymer is an insulator. Several ligand bands (π, σ, and lone-pair) are predicted on top of bands with significant Ni 3d admixtures; the conduction band of the unoxidized strand is of ligand π* character. The dense manifold of ligand states in the vicinity of the Ni 3d states (3dz2, 3dx2-y2, 3dxz/3dyz) prevents the formation of bands in the polymer that are strongly localized at the 3d center. Ni 3dz2 and 3dx2-y2 interact strongly with ligand lone-pair and σ states. Avoided crossings between ∊(k) curves in k space lead to compositions in the various bands that differ significantly at the bottom and the top. The INDO crystal orbital formalism predicts a partial oxidation of ligand bands in derivatives of 2 that contain oxidants (e.g., halides). The theoretical findings derived for 2 are compared with available experimental data on highly conducting porphyrinatonicke(II) polymers (tetrabenzo and octamethyltetrabenzo derivatives of 2).
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  • 49
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We give an example of multidimensional numerical solutions in momentum space, for the Hartree-Fock equations of the simplest molecule with more than two electrons and two nuclei.
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  • 50
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    International Journal of Quantum Chemistry 25 (1984), S. 869-879 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The aim of this study has been to determine how the hydrogen bond between formaldehyde and ammonia is affected by the ring-opening interaction of protonated ethylene oxide with the ammonia nitrogen. Our purpose is to gain insight into the possible effect of carcinogenic epoxides upon the hydrogen bonding within DNA base pairs; it is known that such epoxides react with nucleophilic sites in DNA, including amine nitrogens that are involved in hydrogen bonds to carbonyl groups. We have used an ab initio self-consistent-field molecular orbital procedure to compute optimized structures, interaction energies, and other properties of interest. The H2CO·HNH2 system and the protonated epoxide were found to form two stable complexes, with syn and anti orientations. Their formation is accompanied by a significant overall strengthening of the H2CO·HNH2 hydrogen bond, as indicated by both calculated force constants and bond lengths. An analysis of these and other properties, such as atomic charges, suggests that the interaction is leading to the formation of N-protonated ethanolamine, which is linked to the formaldehyde through the proton on the nitrogen. If carcinogenic epoxides have a similar strengthening effect upon some of the hydrogen bonds in DNA, it could interfere in the replication and transcription processes.
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    International Journal of Quantum Chemistry 25 (1984), S. 891-914 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The leading term in the asymptotic expansions of the three-center contributions to the exchange matrix elements for a system of three hydrogen atoms is derived. The approximations are used to estimate the importance of three center interactions in “spin-aligned hydrogen”.
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  • 52
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    International Journal of Quantum Chemistry 25 (1984) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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  • 53
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    International Journal of Quantum Chemistry 25 (1984), S. 915-928 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The generalized Hellmann-Feynman and curvature theorems are derived for the generalized Sturm-Liouville-type eigenvalue equation which is widely encountered in many branches of physics. In classical mechanics, the Sturm-Liouville eigenvalue equation primarily arises from applying the theory of small oscillations to vibration problems while, in quantum mechanics, the most important example is the time-independent Schrödinger equation. The generalized theorems, respectively, provide simple useful expressions for the first and second λ derivatives of the eigenvalue where λ is an arbitrary real parameter appearing in the eigenvalue equation. These results, which apply to both classical and quantal systems, include as special cases the well-known quantum mechanical Hellmann-Feynman and curvature theorems for the time-independent Schrödinger equation, thus unifying the formalism. This connection between classical and quantum mechanics is of interest per se, and also because classical eigenvalue equations find application in the treatment of some quantum chemical problems. Two derivations of both generalizations are presented, the first proof applying to exact and Rayleigh-Ritz (linear variational) solutions of the eigenvalue problem, and the second, more general one, to arbitrary optimal variational as well as exact solutions. Necessary and sufficient conditions for the validity of the results are discussed. To demonstrate the insight they afford, several applications of the theorems in conjunction with perturbation theory are described.
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  • 54
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    International Journal of Quantum Chemistry 25 (1984), S. 1045-1054 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The unitarily invariant decomposition of Hermitian operators for a boson system is performed by means of the symmetry of group SO(2, 1) and the decomposition is also closely related with Lie algebra.
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    International Journal of Quantum Chemistry 26 (1984), S. 51-68 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Methods will be developed for variational calculations of steady-state wave functions and the corresponding quasienergies. These functions appear as solutions to the time-dependent Schrödinger equation for a molecule interacting with an oscillating electromagnetic field. A variation principle is used to obtain coupled equations for each Fourier component (FC) of the steady-state wave function. The FCs are expanded in configuration state functions using the structure of the complete active space (CAS) SCF approach. Two methods are outlined, one which is based on a common set of molecular orbitals for all FCs and one based on an individual optimization of both CI coefficients and molecular orbitals for each FC. The latter method leads to molecular orbital sets for the different FCs which are mutually nonorthogonal. Formulas are derived for the calculation of higher-order dynamic susceptibilities for steady states. An application is made to the H2 molecule, and results are presented for the frequency-dependent polarizability and hyperpolarizability along the molecular axis. The static values obtained are α = 6.413 (6.387) and γ = 676 (674) atomic units, with exact numbers within parentheses.
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    International Journal of Quantum Chemistry 26 (1984), S. 91-99 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio calculations (self-consistent-field Hartree-Fock) using 6-31G and STO-4G basis sets are used to investigate the interaction between guanidinium and methylguanidinium ion with the carboxylate group of formate. Binding energies and optimum geometries are obtained and compared with reported results using a smaller basis set (STO-3G). The importance of this interaction in proteinsubstrate binding is discussed.
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    International Journal of Quantum Chemistry 26 (1984), S. 69-89 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Isomerization of octahedral complexes XY6, by a mechanism known as diagonal twist (in which two ligands in cis positions, one to another, exchange sites) is considered. Construction of the corresponding isomerization graph is outlined (reported before by Balaban) and the problem of determining its symmetry is considered. Alternative routes for deducing the order of the automorphism group are described. The group is confirmed to be S6 and representative symmetry permutations (one for each of the 11 classes of S6) are shown. Alternative pictorial representations of the 15-vertex graph are also shown.
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    International Journal of Quantum Chemistry 26 (1984), S. 101-123 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper lays the algebraic foundation of a unitary group approach to many-body theory. We define a set of second quantized spin-shift operators which are used to construct spin-adapted many-electron configuration functions. We investigate the particle-hole transformation, normal ordering, and contraction of spin shifts. This gives an orbital Wick's theorem reflecting the permutational structure of the states spanning the irreducible representations of the spatial unitary group. We study the spinless Hamiltonian, and the relationship between spin shifts and unitary group generators.
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    International Journal of Quantum Chemistry 26 (1984), S. 151-154 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
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    International Journal of Quantum Chemistry 26 (1984), S. 145-149 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Simple density functional theory gives the following relation between the energy EZ, N of an ion of nuclear charge Z and N electrons, the potential V(0) created at the nucleus by the electronic cloud, and the chemical potential μ \documentclass{article}\pagestyle{empty}\begin{document}$$ E_{Z,N} = \frac{3}{7}(ZV(0) + N_\mu). $$\end{document}Using Hartree - Fock values for V(0) and μ, this equation has been tested in several isoelectronic series with 3 ≤ N ≤ 28. The importance of the term 3Nμ/7 increases as the degree of ionization increases.
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    International Journal of Quantum Chemistry 26 (1984) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    International Journal of Quantum Chemistry 26 (1984), S. 125-143 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper shows that the spin-shift formalism developed in B. T. Pickup and A. Mukhopadhyay [Int. J. Quantum Chem. 26, 101 (1984)] supports a one-component diagrammatics which has a systematics akin to that in the spin-orbital many-body theory. The diagrams are neither Goldstone nor Yutsis type, and characterize the chain U(2R) ⊃ U(R)⊗SU(2) on which the spin-shift formalism is based. Accordingly, while the lines in such diagrams are labeled by the orbital indices, the diagram structure adequately reflects the irreducible representation of the group U(R). In this sense the paper presents a unitary group approach to the natural generalization of the usual many-body theory for the spin-adapted cases. A set of very simple rules is derived; their similarity with the corresponding rules in the ordinary many-body theory and practical utility are discussed in connection with (a) matrix elements over many-electron spin states and (b) closed- and open-shell many-body perturbation theory. A possibility of integral-driven many-body perturbation theory for open-shells is indicated. Connections of this formalism with others are also discussed.
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    International Journal of Quantum Chemistry 26 (1984), S. 157-166 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electronic intracule density, a three-dimensional contraction of the spinless electron pair density, is the probability density function for an interelectronic vector. A computationally efficient algorithm for the evaluation of the basic two-electron intracule integral for GTOs is presented. In order to provide an initial understanding of the topography of intracule distributions, anisotropic intracule densities for the X1Σg+ ground states of the H2 and N2 molecules are reported and analyzed.
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    International Journal of Quantum Chemistry 26 (1984), S. 167-181 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: With empirical and theoretical atom-atom potentials the GABA·nH2O, n = 25, 192 and GABA·Zn2+ · nH2O, n = 25, 50, 100 complexes are simulated at 298.15 K by the Monte Carlo technique. The results show that the carboxyl group of GABA coordinates six water molecules. Two geometries of the GABA·Zn2+ complex, corresponding to the “direct” and “through-water” interaction of Zn2+ with the carboxyl group of GABA were found. For the latter interaction a GABA·Zn2+ · 6H2O complex was found whereas the hydration of the former interaction leads to a GABA·Zn2+ · 5H2O complex. Here the carboxyl group of GABA displaces only one water molecule in the first hydration shell of Zn2+. Energetically the “direct” and “through-water” geometries seem to be competitive, the former being slightly favored.
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    International Journal of Quantum Chemistry 26 (1984), S. 197-212 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An ab initio Hartree-Fock method devoted to the study of polymers is presented, truncation criteria for the exchange and the Coulomb series are discussed, and it is shown that the error in the total energy evaluation can be reduced to below 0.0001 a.u./cell with little computational effort. Results for six polyacetylene isomers are presented and compared with previous ab initio data obtained using the same basis set. In agreement with the experimental findings, the alternating all-trans structure is the most stable.
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    International Journal of Quantum Chemistry 26 (1984), S. 183-196 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The equilibrium geometry of formhydroxamic acid has been calculated within the framework of the INDO-MO formalism. Various structural factors are analyzed and discussed in terms of the calculated force constants and charge distribution. The possibility of internal rotation around the C—N bond of formhydroxamic acid has been examined. The potential energy surface for the amide-imide tautomerism is explored by calculating the geometries and characterizing saddle points on that surface. The cyclic and open dimers of formhydroxamic acid are examined and the hydrogenbond energy and length are calculated.
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    Notes: A new method for solving correlation pair equations for diatomics is presented and followed by numerical results for the H2 and LiH molecules. The essential feature of the new approach is a numerical representation of both basis two-electron functions and Coulomb and exchange potentials in pair equations. It is shown that this significantly simplifies the pair function optimization procedure.
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    International Journal of Quantum Chemistry 26 (1984), S. 223-230 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio calculations are performed with 6-31G basis set to study the geometry and binding of the H3O2-, H5O3-, H7O4-, and H9O5- complexes. The H3O2- complex is also investigated with the 6-31 G* basis set and MP2 (Moller-Plesset perturbation theory of second order).
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    International Journal of Quantum Chemistry 26 (1984), S. 231-236 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    Topics: Chemistry and Pharmacology
    Notes: Clusters formed by the OH- ion and carbon dioxide are investigated using ab initio Hartree-Fock calculations, with 6-31 G and 6-31 G* basis sets. Geometries and binding energies are determined.
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    International Journal of Quantum Chemistry 26 (1984), S. 237-250 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A new minimum basis set was developed for use in computing excitation energies of large molecules. It is particularly suited to calculating ionization potentials and Rydberg transitions. Pyrrole excitation energies and oscillator strengths calculated with this basis set are compared to larger basis set ab initio and semiempirical results. The 6-eV band in the experimental spectrum is predicted to be the result of three Rydberg absorptions, with no underlying (π, π*) absorption. The calculations also provide an explanation for the observed N—H stretch in the 6-eV region.
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    International Journal of Quantum Chemistry 26 (1984), S. 293-293 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    International Journal of Quantum Chemistry 26 (1984), S. 463-478 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A fairly general degenerate perturbation theory has been considered which involves two versions, i.e., the Rayleigh-Schrodinger and Brillouin-Wigner treatments. The simple recursive formulas have been found for effective Hamiltonians which allow one to split the degenerate energy levels in any orders of this theory.
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    International Journal of Quantum Chemistry 26 (1984), S. 857-872 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is suggested that the extreme efficiency and specificity observed for chemical reactions in biological systems (compared to chemical reactions occurring under common chemical conditions) is mainly due to special features of these reactions. A key position is ascribed to the role of weak intermolecular interactions (also called noncovalent or van der Waals); in addition, the important role of the entropy and of cyclic or cavitylike shapes of numerous reaction sites, together with the influence of strong local electric fields on transport phenomena and reactivity are discussed. The greatest attention is paid to the applicability of computational methods for evaluation of weak intermolecular interactions, ranging from beyond Hartree - Fock methods to empirical potentials.
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    International Journal of Quantum Chemistry 26 (1984), S. 943-953 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Enzymes are catalysts occurring in living cells. The aim of this paper is to describe some basic properties of enzymes and to understand on a physical basis how the intracellular milieu may control the kinetics of enzyme reactions. We shall therefore consider in succession some kinetic properties of enzymes in solution and the way cell surfaces and biological membranes control the dynamics of enzyme reactions. The choice of topics which have been selected in this paper is somewhat arbitrary and certainly reflects the tastes and the personal interests of the authors.
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    International Journal of Quantum Chemistry 26 (1984), S. 955-964 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A brief review is given of the three main known biochemical mechanisms of human oncogene activation. The underlying possible physical and chemical mechanisms (both short- and long-range) caused by chemical carcinogens are also briefly discussed. The probable role in carcinogenesis of conformational solitons generated after the release of carcinogens previously bound to nucleotide bases is pointed out. For such a soliton the Hamiltonian is written down and the solution of classical equations of motion is outlined.
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    International Journal of Quantum Chemistry 26 (1984), S. 917-931 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The arrangement of membrane-bound pigments, proteins, and lipids in the thylakoids of higher plants is described, and the role of the membrane in preventing the back-reaction is discussed. The photosynthetic bacterium halobacterium halobium is also described. A simplified quantum-mechanical picture of the primary process in photosynthesis is presented, and the mechanism of electron-hole separation in this picture is compared with the corresponding mechanism in a silicon solar cell. An appendix discusses the application of Frenkel exciton theory to the antenna effect.
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    International Journal of Quantum Chemistry 26 (1984) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
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    International Journal of Quantum Chemistry 26 (1984), S. 983-985 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A proof is given for the triangle inequality of distance function d in the reduced nuclear configuration space M, used in the differentiable manifold model of potential-energy hypersurfaces [P. G. Mezey, Int. J. Quantum Chem. Quantum Chem. Symp. 17, 137 (1983)]. This result completes the proof that M is indeed a metric space with metric d.
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    International Journal of Quantum Chemistry 26 (1984), S. 987-992 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We discuss the solution of the integral equation \documentclass{article}\pagestyle{empty}\begin{document}$$ W(x,x') = \upsilon (x,x') + \int {W(x,x''} )P(x'',x''')\upsilon (x''',x')dx''dx''' $$\end{document} over complex domains of integration, such as the constant energy volume in solids and numerically tabulated functions, in the biquadratic limit. This will come in handy in the consistent inclusion of correlation effects in solid-state computations.
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    Topics: Chemistry and Pharmacology
    Notes: Usefulness of different Gaussian basis sets for reproducing the “tail” region of the SCF wavefunctions employed in calculations of the exchange-repulsion effect is investigated for the model He-He interaction. It has been shown that extension of the monomer-centered basis set in the scheme of regularized even-tempered basis sets [M. W. Schmidt and K. Ruedenberg, J. Chem. Phys. 71, 3951 (1979)] can be more efficient than augmentation of the fully energy-optimized basis set with diffuse basis functions. It has been also found that Landshoff term vanishes and the “tail” region is well reproduced if monomer wavefunctions are calculated with the basis set of the dimer.
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  • 81
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that in the framework of the π-electron approximation even polyenes can be unambiguously divided into 4L- and 4L +2- classes. The classification scheme is based upon the sign alternation of the bond-order between the first and the last atoms and upon the different information content of the bond-order distribution for 4L- and 4L +2- polyenes, respectively. The classification has been shown to hold for the four lowest-lying electronic states: the ground state 1Ag-, the spectroscopically permitted excited state 1Bu+, the spectroscopically forbidden state 1Ag-, and the lowest triplet state 3Bu+ at all levels of sophistication in the π-electron approximation, ranging from the simple Hückel Hamiltonian to the PPP-multi-CI approach. It is shown that the proposed classification is valid also for heteropolyenes and polyenelike/heteropolyenelike fragments from complex organic molecules. The classification has been shown to be useful for the theoretical interpretation of thermo- and photoelectrocyclic reactions. The sign of the bond order between the first and the last atoms (or the average information content) determines unambiguously the topology of the forming cyclic transition state and, thence, the course and the mechanism of these reactions. The results obtained indirectly support the hypothesis that the lowest excited states in butadiene and hexatriene are of the type 1Bu+.
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  • 82
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 83
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    International Journal of Quantum Chemistry 26 (1984), S. 87-89 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The problem of code origin is presented in the context of increasingly complex events in the origin of life. The likely sequence of events appears to progress from abiotic synthesis of biological monomers to polymers to formation of protocells, which would be capable of competition and further evolution. We propose that rate of polymer formation was a critical controlling parameter of rate of protocell propagation. This would lead to selection of autocatalytic and mutually catalytic reactions of polymer formation. Primitive proteins would catalyze polynucleotide formation, and polynucleotides could be used as anvils of noncoded polypeptide synthesis. Proteins that could catalyze this latter reaction (assignment catalysts) would play an important role in subsequent evolution of a genetic code. Competing populations of assignment catalysts would possess very nonlinear dynamics of production of the catalysts themselves. An analysis of this dynamics shows that it has a rich family of bifurications which would provide a pathway for gradual approach to a genetic code. The selection criterion in this process would be efficiency of utilization of monomers and energy for the production of assignment catalysts.
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  • 84
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    International Journal of Quantum Chemistry 26 (1984), S. 167-181 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio calculations have been carried out on the reaction of NO+ with amines, using a 4-21G basis set. The influence of solvation was investigated using one to three molecules of H2O. Geometry optimizations were carried out on reactants, products, and intermediates. The results show that loss of CH3+ is energetically favorable and this fact has implications with respect to the mechanism of carcinogenesis by dimethylnitrosamine.
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  • 85
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Activation of amino acids appears to have played a crucial role in prebiotic peptide bond formation. As a model of this process in living systems, phosphates have been used as amino acid activators. The possible role of clay and other minerals has also been investigated. We are presently using ab initio methods to investigate the activation of amino acids by these agents, as an initial step in peptide bond formation. A model of this activation process is described by the reaction: The first step in such an investigation, reported here, was to determine the lowest energy structures of a suitable set of reactants. As initial models of amino acids, Z was chosen to be H and NH2, corresponding to acetic acid and glycine, respectively. XO4Hn+1 = H3PO4 represents a phosphate group, while Si(OH)4 describes an edge tetrahedral site of a clay mineral. Al(OH)4- was also included to represent a tetrahedral edge site where the silicon is replaced by an aluminum. Finally, to complete the series XO4Hn+1, H2SO4 was added to the set of reactants. All species were optimized using the STO-3G and STO-3G* basis sets. For H3PO4 and Al(OH)4-, STO-3G* full optimizations were not possible. In these cases, certain torsional angles were optimized separately, then held at the optimized value, while the rest of the bond lengths and angles were optimized. All structures were compared to other calculations and to experimental geometries when available.
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  • 86
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    International Journal of Quantum Chemistry 26 (1984), S. 155-166 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This article summarizes and extends our computational studies (ab initio, SCF-MO) of the reactive properties of halogenated hydrocarbon epoxides. For five such epoxides (ethylene oxide, propylene oxide, chlorooxirane, trans-dichlorooxirane, and epichlorohydrin), we analyze and compare first the energy requirements for stretching the C—O and C—Cl bonds, and second, the reactivities of the epoxide ring carbons toward a model nucleophile, ammonia. At each step along the various reaction pathways, the structure of the system was reoptimized. The epoxides were taken to be protonated, either on the oxygen or on the chlorine. Ring opening via monomolecular rupture of a C—O bond was found to occur significantly more readily when there is a —CH3 or —Cl substituent on the carbon. Epichlorohydrin is exceptional, in that stretching a C—O bond leads to a movement of the chlorine toward the carbon in question, forming a three- or four-membered ring. The stretching of protonated C—Cl bonds has remarkably low energy requirements, even when the carbon is not part of the epoxide ring. The interactions with ammonia produced intermediate complexes, which are particularly stable when there is a chlorine on the other ring carbon. The formation of the primary in vivo DNA alkylation product of vinyl chloride, suggested as being responsible for the carcinogenicity of the latter, is discussed. The most negative values of the electrostatic potentials near the oxygens of 21 different epoxides are listed and analyzed in terms of their relationship to the nature of the substituent on the epoxide ring. Also discussed are our earlier findings that epoxide carcinogenicity appears to be associated with a relatively strong negative potential near the oxygen, and that the abilities of epoxides to inhibit epoxide hydrase correlate well with this oxygen potential (modified by a parameter to take account of steric effects).
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  • 87
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    International Journal of Quantum Chemistry 26 (1984), S. 195-200 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Based on previous research from these laboratories various structural analogs of 3-hydroxyflavone were tested for inhibition of glyoxalse I (S-lactoyl-glutathione methylglyoxal lyase, isomerizing; EC 4.4.1.5). The substrate of glyoxalse I (Glo I), methylglyoxal, has growth inhibitory properties. Glo I was purified 7000-fold from human red blood cells, and the concentration of various flavones was determined for 50% inhibition (I50) of enzyme activity. These compounds resemble the transition state of the methylglyoxal hemimercaptal as previously reported [Int. J. Quantum Chem. Quantum Biol. Symp., 10, 357 (1983)]. The I50 in μM varies from 5 to 330 for the flavones tested, with the parent compound 3-hydroxyflavone having an I50 of 10 μM. The most inhibitory compound in vitro was myricetin (5 μM), which has a 3′,4′,5′-trihydroxyphenolic ring at the 2 position of the pyrone ring.
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  • 88
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    International Journal of Quantum Chemistry 26 (1984), S. 209-216 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The transport of deuterium ions in α-cyclodextrin has been monitored using a mass spectrometer to show how the protonic conductivity varies with the extent of water-based hydrogen bond networks in the cyclodextrin hydrate. By means of mass-spectrometric and microprobe analysis measurements it has been possible to distinguish between ionic and protonic conductivity in hydrated lysozyme, and further details have been obtained concerning the physical origins of the low frequency dielectric dispersions (the so-called α and Ω dispersions) exhibited by hydrated protein powders.
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  • 89
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    International Journal of Quantum Chemistry 26 (1984), S. 201-208 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Various configurations of the system composed of benzene and acetylene are investigated in an effort to identify the most stable. The total interaction energy is computed as the sum of the dispersion energy ED and ΔESCF, the interaction energy calculated by ab initio molecular orbital methods. Pairwise summation schemes of both the atom-atom and bond-bond types are used to evaluate ED. The most stable structure is found to be that in which the acetylene approaches benzene from above and is oriented such that it lies directly along the C6 axis of benzene. Although the contribution of dispersion to the total interaction energy is dominant, the smaller electrostatic component plays a crucial role in controlling the relative orientations of the two molecules. Indeed, it is possible to select the most stable configuration solely on grounds of the most favorable quadrupole-quadrupole interaction. The likelihood of observation of this configuration is further confirmed by consideration of basis set extension and entropic effects.
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  • 90
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Experimental studies on 5-hydroxytryptamine (5-HT) and its congeners have shown these compounds to interact with the same receptors in peripheral tissues and in brain. To evaluate the importance of the relative position of the 5-HT-like recognition elements at these receptors, we studied two compounds structurally related to 5-HT in which the structural elements involved in receptor recognition are positioned differently from 5-HT: 5-hydroxyaminotetrahydrobenzindole (FHATHBIN) in which the position of the side chain is fixed with respect to the indole, and 4(β-aminoethyl)-5-hydroxyindole (FAEFHI) in which the side chain is flexible, and connected to the indole at the C4 position (rather than at C3 as in 5-HT). Ab initio molecular orbital calculations of the molecules and model fragments were performed with STO-3G and 3-21G basis sets, using structural optimization procedures. The results show that both structures possess the reactivity elements required for the interaction with the 5-HT receptor, but that FAEFHI cannot be recognized at the 5-HT receptor because the side chain is held in the wrong conformation with respect to the indole portion by a strong hydrogen bond between the side chain amine group and the hydroxyl at C5. We report results from competition experiments for binding at high affinity 5-HT binding sites in brain membranes which support this conclusion by showing that FAEFHI has low affinity for these sites.
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  • 91
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    International Journal of Quantum Chemistry 26 (1984), S. 217-222 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The proton hyperfine coupling constants for the family of methoxyl-substituted semiquinones in aqueous solution have been determined by electron spin resonance (ESR) spectroscopy. These data and the electrochemical midpoint potentials for the corresponding series of substituted quinone/hydroquinone couples are discussed. Neither the additivity principle describing quinoidal hyperfine coupling constants nor the Hammett substituent relationship predicting electrochemical behavior are obeyed by these methoxyl-substituted quinones. It is shown, however, that the experimental data can be rationalized in terms of neighboring group interactions that occur between adjacent methoxyl substituents. Such perturbations apparently lead to a breakdown of hyperconjugation between the electronic bonding structure of the quinone ring and the methyl group of the methoxyl moiety. It is pointed out that ubiquinone is a dimethoxyl compound whose properties are determined by such neighboring group interactions. This observation may have important consquences for the fabrication of ubiquinone analogs and quinone-based drugs.
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  • 92
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    International Journal of Quantum Chemistry 26 (1984), S. 223-235 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Slater-Koster resolvent formalism of exciton theory, as proposed originally by Takeuti, has been applied to calculate charge transfer exciton states and to investigate hypochromism in polynucleotides. As a first step, spatially well localized ab initio Wannier functions (WFS) are calculated at the Hartree-Fock level using a two-phase (inter- and intramolecular) localization procedure for the Fourier transformation of the Bloch functions. The single particle energies, entering the Green's function of the polymer, are corrected for electron correlation effects with the help of second order Møller-Plesset (MP) perturbation theory. The interelectronic matrix elements, used in the MP calculation as well as in solving the resolvent problem for the excitons, are calculated in terms of the WFS. Singlet- and triplet-excitonic dispersions, oscillator strengths, the possible affects of ions, hydration, and aperiodicity on the exciton spectrum are discussed.
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  • 93
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The ability of three cultured cell lines (NRK, 6M2, and 54-5A4) derived from rat kidney to quench a population of ascorbyl and 2,6-dimethoxy-p-semiquinone free radicals has been investigated by electron spin resonance spectroscopy. The radical scavenging action of normal rat kidney (NRK) cells was the weakest, that of 6M2 cells (reversibly transformed phenotype) was four times stronger than NRK, and that of 54-5A4 cells (irreversibly transformed mutants of 6M2) was 10 times greater than NRK. Free radical quenching experiments were also performed on Chinese hamster ovary (CHO) cells. A much slower scavenging rate was observed for CHO cells of normal phenotype grown in the presence of dibutyryl cyclic AMP than was found for cells of transformed phenotype grown in its absence. The free radical quenching kinetics of the various cell lines studied directly paralleled their state of transformation.
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  • 94
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Single-channel studies have shown that there exist a multiplicity of conducting states in Gramicidin A (GA). In an earlier work presented at this symposium, it was proposed that such a multiplicity may be expected from different long-lived side-chain distributions available for the channel molecule. In order to test this hypothesis, Leu5-Gramicidin A was synthesized and the effect of replacing the L · Ala5 residue by L · Leu5 was analyzed. First, molecular mechanics calculations on Leu5-Gramicidin A are presented. Then the single-channel conductance sweeps obtained for Leu5-GA are automatically analyzed in the computer using specifically developed algorithms. The results show a dramatic decrease in the multiplicity of states due to the Leu5 substitution. This experimental result is discussed in the light of structural concepts emerging from molecular mechanics calculations.
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  • 95
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    International Journal of Quantum Chemistry 26 (1984), S. 347-353 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The Hamiltonian formulation of chemical kinetics is applied to all closed, single-step, integer-order chemical reactions. In all cases, the dynamics of the Hamiltonian leads to the correct phenomenological rate equation. The relationship between reaction order and the form of the reaction potential is discussed.
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  • 96
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    International Journal of Quantum Chemistry 26 (1984) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 97
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Pb2+ specifically cleaves yeast tRNAPhe in orthorhombic crystals at phosphates P18 and P60 in the dihydrouridine (D) and pseudouridine (T) loops, respectively. Although there are three major lead binding sites in the tRNA, it appears that both cleavages are affected by the same lead ion. The P18 site is apparently the same site that is hydrolyzed by Pb2+ in solutions of the tRNA and is the major cleavage site in crystals. It is shown from P32 labeling studies with polynucleotide kinase that the products of Pb2+ cleavage have the 5′-hydroxyls on G18 and C60, and consequently the 3′ phosphates are on D17 and U59. The OH- in the first coordination sphere of the hydroxo complex Pb(OH)+ either directly or through a water molecule abstracts the proton of the 2′-OH of D17. This promotes a nucleophilic attack by 2′-O- on P18 with subsequent cleavage of the P—O5′ ester bond to generate the major Pb2+ cleavage product pG18-A76. The anchoring of the Pb2+ by the T-loop and D-loop residues seemingly provide the right environment for the generation of the hydroxo complex required for the hydrolysis. Additionally the strain of the phosphodiester conformation at P18 enhances the cleavage at that site. The Pb2+-catalyzed cleavage of tRNA exemplifies a mechanism used not only for the hydrolysis of transfer RNA but one potentially used by other RNA-catalyzed reaction utilizing metal ion cofactors.
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  • 98
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    International Journal of Quantum Chemistry 26 (1984), S. 33-41 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We discuss in this paper the various objections to the Kubo formalism initiated by van Kampen. We motivate the need to embed the system of interest in a larger reservoir to resolve these objections using the van Hove limit. In particular, in the context of spin magnetic systems, we show that it is precisely the spin-lattice coupling together with the above limit which is responsible for the validity of the linearization ansatz.
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  • 99
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    International Journal of Quantum Chemistry 26 (1984), S. 57-60 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A second-quantization formalism is used to derive closed formulas for one- and two-center matrix elements of two harmonic oscillators with different force constants. The method is based on a linear transformation between the creation and annihilation operators of the two harmonic oscillators, the use of the Baker-Campbell-Hausdorff theorem, and Cauchy's integral formula. As presented, the proposed procedure is considerably simpler than the ones hitherto employed.
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  • 100
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    International Journal of Quantum Chemistry 26 (1984), S. 61-66 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: By use of computer algebra and expansions of orbitals about a single center in spherical harmonics with a matrix representation for the α-function coefficients it is possible to produce formulas for each term of an infinite series that represents the value of a three-center exchange integral. Only seven terms are required to get six decimal digits for triatomic hydrogen. This method is readily generalized to solve all three-center exchange integrals over Slater-type orbitals.
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