Supercomputer and Chemistry 2: Debis Workshop 1990 Ottobrunn, November 19-20, 1990

ISBN-13: 9783540544111 / Angielski / Miękka / 1991 / 168 str.

Uwe Harms

Opis

The proceedings of a workshop which demonstrate how computational methods complement experimental approaches to chemistry. Topics discussed include an overview of quantum chemical calculations of small molecules and computer programs that apply to the dynamics of proteins and the IGLO method.

Spis treści

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.