Supercomputer and Chemistry 2

debis Workshop 1990 Ottobrunn, November 19–20, 1990

Uwe Harms (Herausgeber)

Buch | Softcover

VII, 168 Seiten

1991
Springer Berlin (Verlag)
9783540544111 (ISBN)

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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 - 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-13	9783540544111 / 9783540544111
Zustand	Neuware