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OverviewSupercomputing 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. Full Product DetailsAuthor: Uwe HarmsPublisher: Springer-Verlag Berlin and Heidelberg GmbH & Co. KG Imprint: Springer-Verlag Berlin and Heidelberg GmbH & Co. K Edition: Softcover reprint of the original 1st ed. 1991 Dimensions: Width: 15.50cm , Height: 1.00cm , Length: 23.50cm Weight: 0.310kg ISBN: 9783540544111ISBN 10: 3540544119 Pages: 168 Publication Date: 25 September 1991 Audience: College/higher education , Professional and scholarly , Postgraduate, Research & Scholarly , Professional & Vocational Format: Paperback Publisher's Status: Active Availability: Out of stock  The supplier is temporarily out of stock of this item. It will be ordered for you on backorder and shipped when it becomes available. Table of ContentsSuperComputing — 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.ReviewsAuthor InformationTab Content 6Author Website:Countries AvailableAll regions |
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