Supercomputer and Chemistry 2
debis Workshop 1990 Ottobrunn, November 19–20, 1990
Seiten
1991
|
1. Softcover reprint of the original 1st ed. 1991
Springer Berlin (Verlag)
978-3-540-54411-1 (ISBN)
Springer Berlin (Verlag)
978-3-540-54411-1 (ISBN)
Ottobrunn, November 19-20, 1990
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.
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.
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.
| Erscheint lt. Verlag | 25.9.1991 |
|---|---|
| Zusatzinfo | VII, 168 p. 58 illus. |
| Verlagsort | Berlin |
| Sprache | englisch |
| Maße | 155 x 235 mm |
| Gewicht | 310 g |
| Themenwelt | Mathematik / Informatik ► Informatik ► Theorie / Studium |
| Informatik ► Weitere Themen ► Hardware | |
| Naturwissenschaften ► Chemie | |
| Schlagworte | Computational Chemistry • Computer • Computer Application • Computernetz • Datenverarbeitung • Molekül • Monte Carlo Method • Supercomputer |
| ISBN-10 | 3-540-54411-9 / 3540544119 |
| ISBN-13 | 978-3-540-54411-1 / 9783540544111 |
| Zustand | Neuware |
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