Supercomputer and chemistry 2 : debis workshop 1990, Ottobrunn, November 19-20, 1990

著者

書誌事項

Supercomputer and chemistry 2 : debis workshop 1990, Ottobrunn, November 19-20, 1990

Uwe Harms (ed.)

Springer-Verlag, 1991

  • : us
  • : gw

タイトル別名

Supercomputer and chemistry two

大学図書館所蔵 件 / 全3件

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注記

"A debis workshop continues the serie [sic] of seminars organized by IABG"--Pref

Includes bibliographical references

内容説明・目次

内容説明

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.

目次

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.

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