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  • Chemistry  (602)
  • Molecular Sequence Data  (73)
  • Chemical Engineering  (36)
  • 2020-2020
  • 1995-1999  (675)
  • 1996  (675)
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  • 2020-2020
  • 1995-1999  (675)
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  • 1
    Electronic Resource
    Electronic Resource
    Toward high-performance computational chemistry: II. A scalable self-consistent field program (1996)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 17 (1996), S. 124-132 
    Details
    ISSN: 0192-8651
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We discuss issues in developing scalable parallel algorithms and focus on the distribution, as opposed to the replication, of key data structures. Replication of large data structures limits the maximum calculation size by imposing a low ratio of processors to memory. Only applications which distribute both data and computation across processors are truly scalable. The use of shared data structures that may be independently accessed by each process even in a distributed memory environment greatly simplifies development and provides a significant performance enhancement. We describe tools we have developed to support this programming paradigm. These tools are used to develop a highly efficient and scalable algorithm to perform self-consistent field calculations on molecular systems. A simple and classical strip-mining algorithm suffices to achieve an efficient and scalable Fock matrix construction in which all matrices are fully distributed. By strip mining over atoms, we also exploit all available sparsity and pave the way to adopting more sophisticated methods for summation of the Coulomb and exchange interactions. © 1996 by John Wiley & Sons, Inc.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Nanocrystal gold moleculesThe authors thank A. Wilkinson for discussion of early X-ray measurements; W. B. Carter for permission to mention photoelectron spectroscopic results, M. Duncan, J. Amster, T. P. Martin, and S. Frank for assistance in confirming and extending the mass spectrometry results; M. Shafigullin for help in analyzing structural models; L. Saldana for performing spectroscopic and stability measurements; R. Whyman for stimulating discussions; and R. Andres for communication of results prior to publication. Financial support has been provided by the Georgia Tech Research Foundation, the Packard Foundation and the Office of Naval Research (to RLW), and the U.S. Department of Energy, the National Science Foundation, and the Air Force Office of Scientific Research (to CC, WDL, and UL). Calculations were performed on CRAY computers at the National Energy Research Supercomputer Center, Livermore, California, and at the GIT Center for Computational Materials Science. (1996)
    Weinheim : Wiley-Blackwell
    Advanced Materials 8 (1996), S. 428-433 
    Details
    ISSN: 0935-9648
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/adma.19960080513
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  • 3
    Electronic Resource
    Electronic Resource
    Letter to the Editor (1996)
    New York : Wiley-Blackwell
    Biopolymers 38 (1996), S. 437-438 
    Details
    ISSN: 0006-3525
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/bip.360380402
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  • 4
    Electronic Resource
    Electronic Resource
    Structure of minimum thickness and terraced free-standing films of block copolymers (1996)
    Bognor Regis [u.a.] : Wiley-Blackwell
    Journal of Polymer Science Part B: Polymer Physics 34 (1996), S. 3081-3093 
    Details
    ISSN: 0887-6266
    Keywords: block copolymers ; thin films ; cross-sectional TEM ; terraces ; defects ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Physics
    Notes: The morphologies of thin, substrate-free block copolymer films have been examined by cross-sectional TEM. Two poly(styrene-b-butadiene) diblock copolymers were studied: one that forms PS cylinders and the other that forms PB cylinders in the bulk. Films were annealed while supported by metal TEM grids, embedded, and ultramicrotomed in crosssection. We find that at the metal support the film forms a meniscus-like region, or Plateau border, which exhibits the bulk morphology. Away from the border, the film thickness decreases and regions of terraced in-plane cylinder domains occur until a minimum thickness is reached. The minimum thickness region of the PB majority copolymer in cross-section shows a PS interlayer penetrated by a hexagonal array of circular PB channels that connect upper and lower PB surface layers, and a total thickness of 25-27 nm. The minimum thickness region of the PS majority copolymer in plan view shows no image contrast, but in cross-section reveals a continuous PS interlayer covered by layers of PB, and a total thickness of 20 nm. Comparisons with the chain dimensions suggest a bilayer arrangement for both morphologies with strongly perturbed chain conformations in the surface layers. © 1996 John Wiley & Sons, Inc.
    Additional Material: 19 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    Influence of hard segments of polyurethane on cell growth (1996)
    New York, NY [u.a.] : Wiley-Blackwell
    Polymer International 41 (1996), S. 419-425 
    Details
    ISSN: 0959-8103
    Keywords: polyurethane ; cell growth ; phase separation ; hydrogen bonding index ; cytotoxicity ; Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Polyurethanes (PU) with suitable soft segments have been found to be good blood-compatible polymers and have attracted much attention recently. In this study, various molar amounts of 4,4′-methylene bisphenyl isocyanate reacted with poly(tetramethylene oxide) were synthesized to explore the optimal ratio of hard/soft segments for cell attachment and proliferation in in vitro systems. Differential scanning calorimetry and dynamic mechanical analysis were used to determine the physical properties, hydrogen bonding index (HBI) and transmission electron microscopy to observe the phase-separation phenomena in the materials, and 3T3 fibroblast to evaluate the dependence of the cell proliferation at 37°C on the material properties. Our results show that cell attachment and proliferation are closely related to the cell growth surface, which in turn is controlled by (1) the ratio of hard to total segment concentration and (2) the recrystallization temperature (Tc) of PU. To obtain a good cell growth surface, the ratio of hard to total segment concentration is found to be between 0.4 and 0.6, and HBI is between 1.5 and 2.1. Furthermore, when the Tc of PU is near the physiology temperature, a stable surface for cell growth can be provided. The shorter molecules in the soft segment region can rearrange the molecular chain at 37°C.
    Additional Material: 7 Ill.
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  • 6
    Electronic Resource
    Electronic Resource
    Effect of forms of collagen linked to polyurethane on endothelial cell growth (1996)
    Hoboken, NJ : Wiley-Blackwell
    Journal of Biomedical Materials Research 32 (1996), S. 645-653 
    Details
    ISSN: 0021-9304
    Keywords: Chemistry ; Polymer and Materials Science
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Medicine , Technology
    Notes: Collagen has been widely coated or grafted onto polymer surfaces to improve the biocompatibility of materials. To better support the growth of endothelial cells on polyurethane (PU), collagen was grafted to the carboxyl group enriched PU through 1,2-bis(2,3-epoxypropoxy)ethane linking. Our results demonstrated that collagen in various conditions may result in different forms being grafted to the PU substrate, which subsequently affected the growth of endothelial cells. Collagen predialyzed against physiological phosphate buffered saline (PBS) could be reconstituted into native type fibrils with a bigger diameter at 37°C than could collagen neutralized by titration with NaOH. At low temperature, titrated collagen formed flosslike fibrils packed in a ball with cobblestonelike morphology. The amount of collagen grafted was related to the condition of the collagen used, which in consequence affected the diameter of the collagen fibril formed and the growth of endothelial cells. In conclusion, reconstituted collagen fibrils formed from collagen in PBS at 37°C grafted in the highest amounts to an epoxy-PU substrate and that optimally supported the growth of endothelial cells. Such prepared materials may be potentially good vascular bioprosthetic materials and may provide a wide range of biological applications. © 1996 John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
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  • 7
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    Friedreich's ataxia: autosomal recessive disease caused by an intronic GAA triplet repeat expansion (1996)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 1996-03-08
    Description: Friedreich's ataxia (FRDA) is an autosomal recessive, degenerative disease that involves the central and peripheral nervous systems and the heart. A gene, X25, was identified in the critical region for the FRDA locus on chromosome 9q13. This gene encodes a 210-amino acid protein, frataxin, that has homologs in distant species such as Caenorhabditis elegans and yeast. A few FRDA patients were found to have point mutations in X25, but the majority were homozygous for an unstable GAA trinucleotide expansion in the first X25 intron.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Campuzano, V -- Montermini, L -- Molto, M D -- Pianese, L -- Cossee, M -- Cavalcanti, F -- Monros, E -- Rodius, F -- Duclos, F -- Monticelli, A -- Zara, F -- Canizares, J -- Koutnikova, H -- Bidichandani, S I -- Gellera, C -- Brice, A -- Trouillas, P -- De Michele, G -- Filla, A -- De Frutos, R -- Palau, F -- Patel, P I -- Di Donato, S -- Mandel, J L -- Cocozza, S -- Koenig, M -- Pandolfo, M -- 722/Telethon/Italy -- NS34192/NS/NINDS NIH HHS/ -- New York, N.Y. -- Science. 1996 Mar 8;271(5254):1423-7.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Department de Genetica, University of Valencia, Spain.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/8596916" target="_blank"〉PubMed〈/a〉
    Keywords: Alleles ; Amino Acid Sequence ; Base Sequence ; Chromosomes, Human, Pair 9/*genetics ; DNA Primers ; Female ; Friedreich Ataxia/*genetics ; Genes, Recessive ; Heterozygote ; Humans ; *Introns ; *Iron-Binding Proteins ; Male ; Molecular Sequence Data ; Pedigree ; Point Mutation ; Polymerase Chain Reaction ; Proteins/chemistry/*genetics ; Sequence Alignment ; *Trinucleotide Repeats
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
    Published by American Association for the Advancement of Science (AAAS)
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  • 8
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    Central hypotensive effects of the alpha2a-adrenergic receptor subtype (1996)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 1996-08-09
    Description: alpha2-Adrenergic receptors (alpha2ARs) present in the brainstem decrease blood pressure and are targets for clinically effective antihypertensive drugs. The existence of three alpha2AR subtypes, the lack of subtype-specific ligands, and the cross-reactivity of alpha2AR agonists with imidazoline receptors has precluded an understanding of the role of individual alpha2AR subtypes in the hypotensive response. Gene targeting was used to introduce a point mutation into the alpha2aAR subtype in the mouse genome. The hypotensive response to alpha2AR agonists was lost in the mutant mice, demonstrating that the alpha2aAR subtype plays a principal role in this response.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉MacMillan, L B -- Hein, L -- Smith, M S -- Piascik, M T -- Limbird, L E -- HL38120/HL/NHLBI NIH HHS/ -- HL43671/HL/NHLBI NIH HHS/ -- HL48638/HL/NHLBI NIH HHS/ -- New York, N.Y. -- Science. 1996 Aug 9;273(5276):801-3.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Department of Pharmacology, Vanderbilt University, Nashville, TN 37232, USA.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/8670421" target="_blank"〉PubMed〈/a〉
    Keywords: Adrenergic alpha-2 Receptor Agonists ; Adrenergic alpha-Agonists/pharmacology ; Animals ; Antihypertensive Agents/pharmacology ; Base Sequence ; Blood Pressure/drug effects/*physiology ; Brain Stem/physiology ; Brimonidine Tartrate ; Gene Targeting ; Heart Rate/drug effects/physiology ; Imidazoles/pharmacology ; Medetomidine ; Mice ; Mice, Inbred C57BL ; Molecular Sequence Data ; Point Mutation ; Quinoxalines/pharmacology ; Receptors, Adrenergic, alpha-2/genetics/metabolism/*physiology
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
    Published by American Association for the Advancement of Science (AAAS)
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  • 9
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    A receptor in pituitary and hypothalamus that functions in growth hormone release (1996)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 1996-08-16
    Description: Small synthetic molecules termed growth hormone secretagogues (GHSs) act on the pituitary gland and the hypothalamus to stimulate and amplify pulsatile growth hormone (GH) release. A heterotrimeric GTP-binding protein (G protein)-coupled receptor (GPC-R) of the pituitary and arcuate ventro-medial and infundibular hypothalamus of swine and humans was cloned and was shown to be the target of the GHSs. On the basis of its pharmacological and molecular characterization, this GPC-R defines a neuroendocrine pathway for the control of pulsatile GH release and supports the notion that the GHSs mimic an undiscovered hormone.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Howard, A D -- Feighner, S D -- Cully, D F -- Arena, J P -- Liberator, P A -- Rosenblum, C I -- Hamelin, M -- Hreniuk, D L -- Palyha, O C -- Anderson, J -- Paress, P S -- Diaz, C -- Chou, M -- Liu, K K -- McKee, K K -- Pong, S S -- Chaung, L Y -- Elbrecht, A -- Dashkevicz, M -- Heavens, R -- Rigby, M -- Sirinathsinghji, D J -- Dean, D C -- Melillo, D G -- Patchett, A A -- Nargund, R -- Griffin, P R -- DeMartino, J A -- Gupta, S K -- Schaeffer, J M -- Smith, R G -- Van der Ploeg, L H -- New York, N.Y. -- Science. 1996 Aug 16;273(5277):974-7.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Merck Research Laboratories, Rahway, NJ 07065, USA.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/8688086" target="_blank"〉PubMed〈/a〉
    Keywords: Amino Acid Sequence ; Animals ; Base Sequence ; Cell Line ; Codon ; DNA, Complementary/genetics ; GTP-Binding Proteins/metabolism ; Growth Hormone/*secretion ; Hormones/*metabolism ; Humans ; Hypothalamus, Middle/chemistry ; Indoles/*metabolism/pharmacology ; Macaca mulatta ; Molecular Sequence Data ; Oligopeptides/*metabolism ; Pituitary Gland/chemistry ; RNA, Complementary/genetics ; Rats ; Receptors, Cell Surface/analysis/chemistry/genetics/*metabolism ; *Receptors, G-Protein-Coupled ; Receptors, Ghrelin ; Spiro Compounds/*metabolism/pharmacology ; Swine
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
    Published by American Association for the Advancement of Science (AAAS)
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  • 10
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    Mutations in the gene encoding cystatin B in progressive myoclonus epilepsy (EPM1) (1996)
    American Association for the Advancement of Science (AAAS)
    Details
    Publication Date: 1996-03-22
    Description: Progressive myoclonus epilepsy of the Unverricht-Lundborg type (EPM1) is an autosomal recessive inherited form of epilepsy, previously linked to human chromosome 21q22.3. The gene encoding cystatin B was shown to be localized to this region, and levels of messenger RNA encoded by this gene were found to be decreased in cells from affected individuals. Two mutations, a 3' splice site mutation and a stop codon mutation, were identified in the gene encoding cystatin B in EPM1 patients but were not present in unaffected individuals. These results provide evidence that mutations in the gene encoding cystatin B are responsible for the primary defect in patients with EPM1.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Pennacchio, L A -- Lehesjoki, A E -- Stone, N E -- Willour, V L -- Virtaneva, K -- Miao, J -- D'Amato, E -- Ramirez, L -- Faham, M -- Koskiniemi, M -- Warrington, J A -- Norio, R -- de la Chapelle, A -- Cox, D R -- Myers, R M -- HD-24610/HD/NICHD NIH HHS/ -- IF32GM17502/GM/NIGMS NIH HHS/ -- P50 HG-00206/HG/NHGRI NIH HHS/ -- etc. -- New York, N.Y. -- Science. 1996 Mar 22;271(5256):1731-4.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Department of Genetics, Stanford University School of Medicine, Standford, CA 94305, USA.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/8596935" target="_blank"〉PubMed〈/a〉
    Keywords: Amino Acid Sequence ; Base Sequence ; Chromosome Mapping ; Chromosomes, Human, Pair 21/*genetics ; Codon, Terminator/genetics ; Cystatin B ; Cystatins/chemistry/*genetics ; Cysteine Proteinase Inhibitors/chemistry/*genetics ; Epilepsies, Myoclonic/*genetics ; Female ; Finland ; Gene Expression ; Genes, Recessive ; Humans ; Introns/genetics ; Linkage Disequilibrium ; Male ; Molecular Sequence Data ; Pedigree ; Point Mutation ; Polymerase Chain Reaction ; RNA, Messenger/genetics/metabolism ; Recombination, Genetic
    Print ISSN: 0036-8075
    Electronic ISSN: 1095-9203
    Topics: Biology , Chemistry and Pharmacology , Computer Science , Medicine , Natural Sciences in General , Physics
    Published by American Association for the Advancement of Science (AAAS)
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