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  • Artikel  (16)
  • Polymer and Materials Science  (9)
  • Computational Chemistry and Molecular Modeling  (7)
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  • Artikel  (16)
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  • 1
    Digitale Medien
    Digitale Medien
    Localized functions on a circle (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 54 (1995), S. 351-359 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The derivation of hybrids as localized equivalent functions in the plane is discussed using the simultaneous eigenfunctions of the x and y position operators, as represented in a finite basis. It proves helpful, initially, to use complex exponentials as basis functions, but the transformation to a real basis is made later. The introduction of alias functions to produce commuting matrices is described. Full results are obtained for any number of functions in the plane. © 1995 John Wiley & Sons, Inc.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560540604
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  • 2
    Digitale Medien
    Digitale Medien
    A discrete look at localization (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 53 (1995), S. 189-205 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: This article introduces a set of localized orthonormal functions to serve as basis functions for quantum calculations. They are defined to be eigenfunctions of the position operator in a function space. Their properties, including their variances, for a one-dimensional system are developed. The application to simple harmonic motion is considered as an example and, in particular, the time evolution of an initially localized function is calculated and shown to be periodic. The theory can be interpreted as producing a discrete quantization of space with Hamiltonian interactions that are predominantly between nearest neighbors. These functions can also be used in approximate calculations. To illustrate their accuracy, the example of a Morse oscillator treated as a perturbation of a harmonic oscillator is reconsidered. It is shown that the localized functions in a variational calculation lead to a result that is a good approximation for the lowest states. Furthermore, the use of a wave function that is defined only at discrete points can be justified as the first approximation to this, so that its accuracy can also be discussed. © 1995 John Wiley & Sons, Inc.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560530206
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  • 3
    Digitale Medien
    Digitale Medien
    Localized planar atomic hybrids (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 54 (1995), S. 361-368 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The derivation of localized atomic hybrids in the plane is discussed using their definition as simultaneous eigenfunctions of the x and y position operators, when these are represented by commuting matrices in a finite basis. The use of alias functions, as introduced in the preceding paper, to produce commuting matrices is described and illustrated. Full results are obtained for any regular polygon. The extension to three dimensions allows the sp2 trigonal, sp2d square, and sp2d2 pentagonal hybrids to be derived. The theory also allows the radial factors to differ so that several shells of hybrids can be found at once. The double trigonal configuration is described as an example. The implications for any calculation of a molecular dipole moment are discussed. © 1995 John Wiley & Sons, Inc.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560540605
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  • 4
    Digitale Medien
    Digitale Medien
    Localized functions on a sphere (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 99-108 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: This article provides a fully consistent group theoretical procedure for finding atomic hybrids on a sphere and for relating them to the matrices representing the operators x, y, and z with respect to given basis functions. The tetrahedral, octahedral, and cubic hybrids based on the cube are derived. These functions are localized and directional. They can be used to describe valence aspects of atoms. © 1996 John Wiley & Sons, Inc.
    Materialart: Digitale Medien
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  • 5
    Digitale Medien
    Digitale Medien
    Dynamics of molecular organization in agarose sulphate (1986)
    New York : Wiley-Blackwell
    Biopolymers 25 (1986), S. 1009-1029 
    Details
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Nongelling solutions of structurally regular chain segments of agarose sulphate show disorder-order and order-disorder transitions (as monitored by the temperature dependence of optical rotation) that are closely similar to the conformational changes that accompany the sol-gel and gel-sol transitions of the unsegmented polymer. The transition midpoint temperature (Tm) for formation of the ordered structure on cooling is ∼25 K lower than Tm for melting. Salt-induced conformational ordering, monitored by polarimetric stopped-flow, occurs on a millisecond time scale, and follows the dynamics expected for the process 2 coil ⇌ helix. The equilibrium constant for helix growth (s) was calculated as a function of temperature from the calorimetric enthalpy change for helix formation (ΔHcal = -3.0 ± 0.3 kJ per mole of disaccharide pairs in the ordered state), measured by differential scanning calorimetry. The temperature dependence of the nucleation rate constant (knuc), calculated from the observed second-order rate constant (kobs) by the relationship kobs = knuc(1 - 1/s) gave the following activation parameters for nucleation of the ordered structure of agarose sulphate (1 mg mL-1; 0.5M Me4NCl or KCl): ΔH* = 112 ± 5 kJ mol-1; ΔS* = 262 ± 20 J mol-1 K-1; ΔG*298 = 34 ± 6 kJ mol-1; (knuc)298 = (7.5 ± 0.5) × 106 dm3 mol-1 s-1. The endpoint of the fast relaxation process corresponds to the metastable optical rotation values observed on cooling from the fully disordered form. Subsequent slow relaxation to the true equilibrium values (i.e., coincident with those observed on heating from the fully ordered state) was monitored by conventional optical rotation measurements over several weeks and follows second-order kinetics, with rate constants of (2.25 ± 0.07) × 10-4 and (3.10 ± 0.10) × 10-4 dm3 mol-1 s-1 at 293.7 and 296.2 K, respectively. This relaxation is attributed to the sequential aggregation processes helix + helix → dimer, helix + dimer → trimer, etc., with depletion of isolated helix driving the much faster coil-helix equilibrium to completion. Light-scattering measurements above and below the temperature range of the conformational transitions indicate an average aggregate size of 2-3 helices.
    Zusätzliches Material: 10 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bip.360250604
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  • 6
    Digitale Medien
    Digitale Medien
    Spectroscopic origin of conformation-sensitive contributions to polysaccharide optical activity: Vacuum-ultraviolet circular dichroism of agarose (1979)
    New York : Wiley-Blackwell
    Biopolymers 18 (1979), S. 327-333 
    Details
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The vacuum-uv CD of agarose solid films has been measured to 145 nm and shows a positive band near 180 nm and a larger negative band at around 152 nm. The positive band remains accessible in aqueous solution and has been used to characterize changes in molecular conformation and interaction during the sol-gel transition. The temperature profile of vacuum-uv CD shows sharp, discontinuous changes around the melting and setting points of the gel, which are interpreted in terms of cooperative intermolecular association through double helices, and pronounced hysteresis, which is discussed in terms of helix-helix aggregation.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bip.1979.360180209
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  • 7
    Digitale Medien
    Digitale Medien
    Peptide-bond distortions and the curvature of α-helices (1986)
    New York : Wiley-Blackwell
    Biopolymers 25 (1986), S. 1087-1093 
    Details
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Solvent accessible peptide bonds in proteins exhibit a 1-3° compression of the OCN bond angle and a corresponding expansion of the NCCa bond angle, relative to buried peptide bonds. These changes are consistent with an increase in hydrogen bonding to the carbonyl oxygen accompanying solvent exposure (J. D. Dunitz and F. K. Winkler, (1975) Acta Cryst. B31, 251-263). For amphiphilic structures such as α-helices, systematic differences in peptide-bond geometry between solvent-exposed and buried residues will generate significant curvature. A decrease of 4° in the OCN bond angle between hydrophilic and hydrophobic sides of an amphiphilic helix will lead to smooth bending, with a radius of curvature of about 70 Å. This curvature is in the range observed for α-helices in proteins. Helix curvature is estimated to have only a small effect on the magnitude and direction of the helical dipole moment.
    Zusätzliches Material: 4 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bip.360250609
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  • 8
    Digitale Medien
    Digitale Medien
    Total optical activity of agarose: Relation to observable transitions in the vacuum ultraviolet (1986)
    New York : Wiley-Blackwell
    Biopolymers 25 (1986), S. 959-973 
    Details
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The changes in optical activity that accompany and characterize the coil-helix and helix-coil transitions of agarose in aqueous solutions and gels have been investigated by combined quantitative analysis of data from vacuum ultraviolet circular dichroism (VUCD) and optical rotary dispersion (ORD). VUCD of agarose in the high-temperature coil state shows a single accessible Gaussian band centered at ∼183 nm. In the helix state this band is blue-shifted by ∼9 nm, and the intensity is increased by a factor of ∼2.6. Spectra at intermediate temperatures can be fitted to within experimental error by linear combination of coil and helix spectra, the relative proportions required providing an index of the extent of conformational ordering. ORD spectra throughout the conformational transition have a common form and differ only in absolute magnitude. The temperature course of conformational ordering derived from ORD intensity is in close agreement with the values obtained from VUCD. In both the coil and helix states the accessible VUCD band is positive, while the overall ORD is negative, indicating strong negative CD activity at lower wavelength. The ORD contribution corresponding to the positive VUCD band was calculated by Kronig-Kramers transform, and it was subtracted from the total ORD to give the residual ORD from all other optically active transitions of the molecule. In both the coil and helix states, this residual ORD could be fitted to within experimental error by a single Gaussian CD band at ∼149 nm. A negative band at this wavelength has been reported previously for agarose films, but the observed intensity, relative to that of the lower energy positive band, is substantially smaller than the fitted value under hydrated conditions. In both the coil and helix states the total optical activity of agarose, characterized by observed ORD spectra, can be matched to within experimental error by Kronig-Kramers transform of the 149-nm negative band and the smaller positive band at higher wavelength, with no necessary involvement of deeper-lying transitions. The significance of this conclusion for fundamental understanding of carbohydrate optical activity is discussed.
    Zusätzliches Material: 6 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bip.360250514
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  • 9
    Digitale Medien
    Digitale Medien
    Tyrosine optical activity as a probe of the conformation and interactions of fibronectin (1983)
    New York : Wiley-Blackwell
    Biopolymers 22 (1983), S. 821-831 
    Details
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A very intense negative band is observed at ∼ 183 nm in the CD spectrum of fibronectin from bovine plasma. This transition has not previously been reported, probably because it occurs in a spectral region that has not been readily accessible in earlier studies. At longer wavelength, the observed CD is very similar to spectra reported for human and chick material, having positive bands at ∼230 and ∼200 nm, and a negative band at ∼215nm. The low molar ellipticity of the negative band ([θ] ≈ -2.5 × 103 deg cm2 dmol-1) suggests little α-helix or β-sheet structure. The new transition, and the two positive bands at higher wavelength, do not correspond to known transitions of the peptide backbone, but all three are present in the CD of N-acetyltyrosineamide. It is therefore suggested that the observed CD behavior of fibronectin arises predominantly from the optical activity of tyrosine side chains. The contribution of this side-chain optical activity to the CD of other proteins is discussed.On raising pH to ionize tyrosine residues, the positive CD band at ∼230 nm is lost in both N-acetyltyrosineamide and in fibronectin. The spectral change is fully reversible in the model compound, but only partially reversible in fibronectin. From this evidence, and the magnitude of the 183-nm band, it is suggested that some or all of the tyrosine residues in fibronectin may be present within ordered domains. The possible role of S—S bonds in maintaining tertiary structure is discussed. The interaction of fibronectin with heparin is accompanied by a large increase in the 183-nm band and by slight enhancement of the negative band at 215 nm, consistent with some limited formation of β-sheet.Present results indicate that CD may be of considerable value in characterization of the molecular organization and biologically relevant interactions of fibronectins and of related glycoproteins of the extracellular matrix.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bip.360220305
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  • 10
    Digitale Medien
    Digitale Medien
    Molecular organization of glycophorin A: Implications for membrane interactions (1985)
    New York : Wiley-Blackwell
    Biopolymers 24 (1985), S. 2301-2332 
    Details
    ISSN: 0006-3525
    Schlagwort(e): Chemistry ; Polymer and Materials Science
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Physical studies and conformational analysis of human glycophorin A suggest a revised model for its molecular organization, self-association, and interactions with the erythrocyte membrane. Intrinsic viscosity has been used to study, under more physiological conditions, the monomer-dimer equilibrium demonstrated previously by polyacrylamide-SDS gel electrophoresis. The results show that the equilibrium persists in the absence of detergent and support earlier indications that the dimer is probably the physiologically relevant form and that it is promoted by salt, inhibited by conventional denaturants, and abolished by carboxymethylation.Combined application of CD, fitted to the poly-(L-lysine) model spectra of Greenfield and Fasman, and conformational prediction, by the statistical method of Chou and Fasman and the stereochemical approach of Lim, suggests five helical sequences in glycophorin A: Arg-39 to Tyr-52 (A); Gln-63 to Glu-70 (B); Glu-72 to Leu-89 (C); Ile-95 to Lys-101 (D); and Leu-118 to Asn-125 (E). Sequence A occurs only at low pH and may be stabilized by favorable noncovalent interactions of O-linked tetrasaccharide side chains. The other four helices all occur in the dimeric form of glycophorin A at physiological pH and ionic strength. Sequence D is destroyed by trypsin, and is also lost on conversion to the monomeric form of the glycoprotein at low ionic strength. Sequence E is denatured by 6M guanidine hydrochloride/4M urea. Sequences B and C, which are separated by a single proline residue, are stable under all these conditions.Dimerization of the major, hydrophobic helical sequence, (C) may be promoted and directed by an adjacent short sequence of intermolecular parallel β-sheet (Leu-90 to Tyr-93). It is proposed that these two structures span the lipid bilayer in vivo, and that helices B and D lie, respectively, along the outer and inner surfaces of the membrane. Molecular organization in the N- and C-terminal regions of the molecule is discussed in terms of evidence from the present work and from other recent investigations.
    Zusätzliches Material: 16 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/bip.360241210
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