Supercomputer and Chemistry: Iabg Workshop 1989

ISBN-13: 9783540529156 / Angielski / Miękka / 1990 / 143 str.

Uwe Harms

Opis

Supercomputer and Chemistry is the name of a series of seminars, which the Industrieanlagen-Betriebsgesellschaft (IABG), Ottobrunn near Munich, started in 1987. This third meeting stressed the fields of computational science, supercomputing and computer-aided chemistry. Moreover, he current situation in the supercomputer market as a whole, particularly in Germany, and the trends to be expected were discussed. The new generation of graphic workstations such as StARDENT have the power of minisupercomputers. Some performance results are pre sented and comparisons with other machines are made. One of the most exciting prospects for improving the performance of computers is parallel processing. Especially, transputers seem to give unli mited computing speed, in effect a Crayon your desk. We examine the technology of transputers and their usage in industrial and research projects. The user will have a formidable task in paral lelizing software. The second part of the seminar addressed the usage of mainframes and supercomputers in the chemical industry. The interplay of ex periments and computer-aided drug design was highlighted by spea kers from Sandoz, Boehringer-Ingelheim and Merck. There is still one open question when using numerical methods, i.e. whether all the relevant and important conformations have been obtained. Cer tainly the computational results have to be checked and verified against experimental results. Furthermore, the benefits, disadvantages and the reduction in costs and time in using supercomputers in pharmaceutical research were discussed."

Spis treści

Supercomputers — The Situation Today.- Graphic Supercomputing on the Ardent and Stellar Graphics Supercomputers.- Transputer — A General Survey.- Transputers in Technical Applications.- Quantum Chemical Calculations on MIMD Type Computers.- Parallelizing an SCF Program on SUPRENUM.- Drug Design: A Combination of Experiment and Computational Chemistry.- Conformational Analysis of Peptides Using Molecular Dynamics.- The Use of Supercomputers in Medicinal Chemistry Examples from Peptide and Protein Projects.- Local Density Functional Calculations on Properties of Large Molecules.- Density Functional Calculations with Simulated Annealing — New Perspectives for Molecular Calculations.- Authors’ Index.