Supercomputer and Chemistry 2

debis Workshop 1990 Ottobrunn, November 19¿20, 1990
Herausgegeben:Harms, Uwe

• Broschiertes Buch

Produktbeschreibung

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.

Produktdetails

• Verlag: Springer / Springer Berlin Heidelberg / Springer, Berlin
• Artikelnr. des Verlages: 978-3-540-54411-1
• Softcover reprint of the original 1st ed. 1991
• Seitenzahl: 180
• Erscheinungstermin: 25. September 1991
• Englisch
• Abmessung: 235mm x 155mm x 11mm
• Gewicht: 310g
• ISBN-13: 9783540544111
• ISBN-10: 3540544119
• Artikelnr.: 35104503

Inhaltsangabe

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.