Supercomputer and Chemistry 2
debis Workshop 1990 Ottobrunn, November 19-20
Supercomputer and Chemistry 2
debis Workshop 1990 Ottobrunn, November 19-20
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.
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.
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.
SuperComputing - What is New
Local Area Networks - A SurveyPublic 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.
Harms, Uwe
| ISBN | 978-3-540-54411-1 |
|---|---|
| Medientyp | Buch |
| Copyrightjahr | 1991 |
| Verlag | Springer, Berlin |
| Umfang | VII, 168 Seiten |
| Sprache | Englisch |
