ALBERT — All Library Books, journals and Electronic Records Telegrafenberg

1

Digitale Medien

Toward high-performance computational chemistry: II. A scalable self-consistent field program (1996)

Harrison, Robert J. ; Guest, Martyn F. ; Kendall, Rick A. ; [weitere]

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 17 (1996), S. 124-132

zur Merkliste hinzufügen auf der Merkliste

Details

ISSN: 0192-8651

Schlagwort(e): Chemistry ; Theoretical, Physical and Computational Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Informatik

Notizen: 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.

Zusätzliches Material: 5 Ill.

Materialart: Digitale Medien

Permalink

	Standort	Signatur	Erwartet	Verfügbarkeit

Andere fanden auch interessant ...

Artikel (Nationallizenzen)

2

Unbekannt

A mouse model with features of familial combined hyperlipidemia (1997)

L. Masucci-Magoulas ; I. J. Goldberg ; C. L. Bisgaier ; [weitere]

American Association for the Advancement of Science (AAAS)

In: Science. 275(5298): 391-4.

zur Merkliste hinzufügen auf der Merkliste

Details

Publikationsdatum: 1997-01-17

Beschreibung: Familial combined hyperlipidemia (FCHL) is a common inherited lipid disorder, affecting 1 to 2 percent of the population in Westernized societies. Individuals with FCHL have large quantities of very low density lipoprotein (VLDL) and low density lipoprotein (LDL) and develop premature coronary heart disease. A mouse model displaying some of the features of FCHL was created by crossing mice carrying the human apolipoprotein C-III (APOC3) transgene with mice deficient in the LDL receptor. A synergistic interaction between the apolipoprotein C-III and the LDL receptor defects produced large quantities of VLDL and LDL and enhanced the development of atherosclerosis. This mouse model may provide clues to the origin of human FCHL.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Masucci-Magoulas, L -- Goldberg, I J -- Bisgaier, C L -- Serajuddin, H -- Francone, O L -- Breslow, J L -- Tall, A R -- HL 21006/HL/NHLBI NIH HHS/ -- HL 54591/HL/NHLBI NIH HHS/ -- New York, N.Y. -- Science. 1997 Jan 17;275(5298):391-4.〈br /〉〈span class="detail_caption"〉Author address: 〈/span〉Department of Medicine, Columbia University, 630 West 168 Street, New York, NY 10032, USA.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/8994037" target="_blank"〉PubMed〈/a〉

Schlagwort(e): Animals ; Apolipoprotein C-III ; Apolipoproteins B/blood ; Apolipoproteins C/*genetics ; Apolipoproteins E/blood ; Arteriosclerosis/etiology ; Carrier Proteins/genetics ; Cholesterol/blood ; Cholesterol Ester Transfer Proteins ; Cholesterol, HDL/blood ; Cholesterol, LDL/blood ; Cholesterol, VLDL/blood ; Diet ; *Disease Models, Animal ; Disease Susceptibility ; Female ; *Glycoproteins ; Humans ; *Hyperlipidemia, Familial Combined/blood/genetics ; Hyperlipoproteinemia Type IV/genetics ; Lipoproteins/blood ; Lipoproteins, VLDL/blood ; Male ; Mice ; Mice, Inbred C57BL ; *Mice, Transgenic ; Receptors, LDL/*genetics/metabolism ; Transgenes ; Triglycerides/blood

Print ISSN: 0036-8075

Digitale ISSN: 1095-9203

Thema: Biologie , Chemie und Pharmazie , Informatik , Medizin , Allgemeine Naturwissenschaft , Physik

Publiziert von American Association for the Advancement of Science (AAAS)

Permalink

	Standort	Signatur	Erwartet	Verfügbarkeit

Andere fanden auch interessant ...

AKTUELLE ARTIKEL

S·F·X

Volltext

3

Digitale Medien

Solvatochromic study of basic cosolvents in supercritical ethane (1997)

Hafner, K. P. ; Pouillot, F. L. L. ; Liotta, C. L. ; [weitere]

Hoboken, NJ : Wiley-Blackwell

AIChE Journal 43 (1997), S. 847-850

zur Merkliste hinzufügen auf der Merkliste

Details

ISSN: 0001-1541

Schlagwort(e): Chemistry ; Chemical Engineering

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung

Zusätzliches Material: 3 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/aic.690430331

Permalink

	Standort	Signatur	Erwartet	Verfügbarkeit

Andere fanden auch interessant ...

Artikel (Nationallizenzen)

Volltext

4

Digitale Medien

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)

Whetten, Robert L. ; Khoury, Joseph T. ; Alvarez, Marcos M. ; [weitere]

Weinheim : Wiley-Blackwell

Advanced Materials 8 (1996), S. 428-433

zur Merkliste hinzufügen auf der Merkliste

Details

ISSN: 0935-9648

Schlagwort(e): Chemistry ; Polymer and Materials Science

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Maschinenbau , Physik

Zusätzliches Material: 5 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/adma.19960080513

Permalink

	Standort	Signatur	Erwartet	Verfügbarkeit

Andere fanden auch interessant ...

Artikel (Nationallizenzen)

Volltext

5

Digitale Medien

Letter to the Editor (1996)

Baker, Edward N. ; Blundell, Tom L. ; Vijayan, Mamannamana ; [weitere]

New York : Wiley-Blackwell

Biopolymers 38 (1996), S. 437-438

zur Merkliste hinzufügen auf der Merkliste

Details

ISSN: 0006-3525

Schlagwort(e): Chemistry ; Polymer and Materials Science

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/bip.360380402

Permalink

	Standort	Signatur	Erwartet	Verfügbarkeit

Andere fanden auch interessant ...

Artikel (Nationallizenzen)

Volltext

6

Digitale Medien

Structure of minimum thickness and terraced free-standing films of block copolymers (1996)

Radzilowski, L. H. ; Carvalho, B. L. ; Thomas, E. L.

Bognor Regis [u.a.] : Wiley-Blackwell

Journal of Polymer Science Part B: Polymer Physics 34 (1996), S. 3081-3093

zur Merkliste hinzufügen auf der Merkliste

Details

ISSN: 0887-6266

Schlagwort(e): block copolymers ; thin films ; cross-sectional TEM ; terraces ; defects ; Chemistry ; Polymer and Materials Science

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Physik

Notizen: 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.

Zusätzliches Material: 19 Ill.

Materialart: Digitale Medien

Permalink

	Standort	Signatur	Erwartet	Verfügbarkeit

Andere fanden auch interessant ...

Artikel (Nationallizenzen)

7

Digitale Medien

Influence of hard segments of polyurethane on cell growth (1996)

Lee, P. C. ; Chen, L. W. ; Lin, J. R. ; [weitere]

New York, NY [u.a.] : Wiley-Blackwell

Polymer International 41 (1996), S. 419-425

zur Merkliste hinzufügen auf der Merkliste

Details

ISSN: 0959-8103

Schlagwort(e): polyurethane ; cell growth ; phase separation ; hydrogen bonding index ; cytotoxicity ; Chemistry ; Polymer and Materials Science

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Maschinenbau , Physik

Notizen: 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.

Zusätzliches Material: 7 Ill.

Materialart: Digitale Medien

Permalink

	Standort	Signatur	Erwartet	Verfügbarkeit

Andere fanden auch interessant ...

Artikel (Nationallizenzen)

8

Digitale Medien

GC-MS determination of catechin and epicatechin levels in human plasma (1997)

Luthria, Devanand L. ; Jones, A. Daniel ; Donovan, Jennifer L. ; [weitere]

Weinheim : Wiley-Blackwell

Journal of High Resolution Chromatography 20 (1997), S. 621-623

zur Merkliste hinzufügen auf der Merkliste

Details

ISSN: 0935-6304

Schlagwort(e): GC-MS ; Catechin ; Epicatechin ; Flavonoids ; Plasma ; Chemistry ; Analytical Chemistry and Spectroscopy

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Zusätzliches Material: 2 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/jhrc.1240201111

Permalink

	Standort	Signatur	Erwartet	Verfügbarkeit

Andere fanden auch interessant ...

Artikel (Nationallizenzen)

Volltext

9

Digitale Medien

Effect of forms of collagen linked to polyurethane on endothelial cell growth (1996)

Lee, P. C. ; Huang, Lynn L. H. ; Chen, L. W. ; [weitere]

Hoboken, NJ : Wiley-Blackwell

Journal of Biomedical Materials Research 32 (1996), S. 645-653

zur Merkliste hinzufügen auf der Merkliste

Details

ISSN: 0021-9304

Schlagwort(e): Chemistry ; Polymer and Materials Science

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Medizin , Technik allgemein

Notizen: 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.

Zusätzliches Material: 7 Ill.

Materialart: Digitale Medien

Permalink

	Standort	Signatur	Erwartet	Verfügbarkeit

Andere fanden auch interessant ...

Artikel (Nationallizenzen)

10

Digitale Medien

Evidence of the Presence of Dimethylated, Trimethylated and "Refractory' Arsenic Compounds in Estuarine Salt-marsh Halophytes (1997)

de Bettencourt, A. M. ; Duarte, M. F. ; Facchetti, S. ; [weitere]

New York, NY [u.a.] : Wiley-Blackwell

Applied Organometallic Chemistry 11 (1997), S. 439-450

zur Merkliste hinzufügen auf der Merkliste

Details

ISSN: 0268-2605

Schlagwort(e): halophytes ; arsenobetaine ; arsenocholine ; tetramethylarsonium ; arsenosugars ; Chemistry ; Industrial Chemistry and Chemical Engineering

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: Five species of halophytes were sampled in the salt marshes of the Tagus estuary, dried, ground and digested. They were further extracted with ethanol and the extracts passed through weak and strong cationic ion-exchange resins, purified through TLC and submitted to pyrolysis mass spectrometry and HPLC-ICP/MS. Arsenic content and hydride-forming arsenic species were verified, in each step, by GF-AA and HG-QFAA. A high content of arsenic was found in the samples of halophytes studied, both di- and tri-methylated arsenic compounds being present. A considerable fraction of this arsenic content seems to be refractory to hydride generation. Moreover, the arsenic fraction found seems to have the same ion-exchange behaviour as the refractory fractions formerly studied in estuarine water.A partial characterization of these structures by pyrolysis-GC-MS suggests the presence of arsenobetaine and arsenocholine compounds. Furthermore, HPLC-ICP/MS data seem to confirm the presence of these compounds. In addition, the latter hyphenated technique strongly suggests the presence of a number of other organoarsenicals including tetramethylarsonium (TMAs), trimethylarsine oxide (TMAO), cacodylate (DMA) and possibly an arsenosugar-type compound. © 1997 by John Wiley & Sons, Ltd.

Zusätzliches Material: 9 Ill.

Materialart: Digitale Medien

Permalink

	Standort	Signatur	Erwartet	Verfügbarkeit

Andere fanden auch interessant ...

Artikel (Nationallizenzen)