debis Workshop 1990 Ottobrunn, November 19-20, 1990
Buch, Englisch, 168 Seiten, Format (B × H): 155 mm x 235 mm, Gewicht: 283 g
ISBN: 978-3-540-54411-1
Verlag: Springer Berlin Heidelberg
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.
Zielgruppe
Research
Autoren/Hrsg.
Weitere Infos & Material
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.
