Supercomputer and Chemistry 2: debis Workshop 1990 Ottobrunn, November 19–20, 1990

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Uwe Harms

Supercomputer and Chemistry 2

debis Workshop 1990 Ottobrunn, November 19–20, 1990

Uwe Harms

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English

Springer-Verlag Berlin and Heidelberg GmbH & Co. K
25 September 1991

Chemistry; Supercomputers; Computer science

Supercomputing and networking are of great importance in the field of computer chemistry. In this volume some fundamen- tals are discussed; new results are presented in the paral- lelization of a direct SCF on workstations and of several application programs, in the long time dynamics of proteins and for the IGLO method. A general overview of quantum che- mical calculations of small molecules is included. That com- putational methods complement experimental approaches, is demonstrated with short-lived intermediates (carbocations, alkyl radicals) and the 3-D-structure of saruplase-domains.

Edited by: Uwe Harms
Imprint: Springer-Verlag Berlin and Heidelberg GmbH & Co. K
Country of Publication: Germany
Edition: Softcover reprint of the original 1st ed. 1991
Dimensions: Height: 235mm, Width: 155mm, Spine: 10mm
Weight: 310g
ISBN: 9783540544111
ISBN 10: 3540544119
Pages: 168
Publication Date: 25 September 1991
Audience: College/higher education , Professional and scholarly , Further / Higher Education , Undergraduate
Format: Paperback
Publisher's Status: Active

SuperComputing — What is New.- Local Area Networks — A Survey.- Public Broadband Networks — Present State and Future Perspectives.- Fast Access to Supercomputer Applications.- High Speed Networking Solutions.- Computational Chemistry in Industry — A Parallel Direct SCF.- Quantum Chemical Investigations of Reactive Intermediates. Carbocations and Alkyl Radicals.- Long Time Dynamics of Proteins: An Off-Lattice Monte Carlo Method.- Quantum Mechanical Calculations of Small Molecules.- Parallel Processing and Computational Chemistry.- The Direct IGLO Method for the Calculation of NMR Chemical Shifts with the Program TURBOMOLE.- Computer Aided Protein Design: Three Dimensional Model Building of the Saruplase Structure.