Supercomputer chemistry structure, dynamics, and biochemical applications

Jan AlmlÖf, Donald G Truhlar

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

Recent applications of supercomputers in chemistry have shown that this tool allows computational methodologies to make unique contributions to advancing the state of our knowledge in ways that experimentation alone cannot do. We discuss some current and promising supercomputer contributions to chemistry with examples taken from structural studies of large carbon and metal clusters, dynamics calculations on small-molecule energy transfer processes and chemical reactions, and simulations involving atmospheric chemistry and biological molecules.

Original languageEnglish (US)
Pages (from-to)252-263
Number of pages12
JournalInterdisciplinary Science Reviews
Volume15
Issue number3
DOIs
StatePublished - Sep 1990

Bibliographical note

Funding Information:
PROFESSOR TERRY P. LYBRAND received a BS degree at the University of South Carolina and a PhD degree in Pharmaceutical Chemistry at the University of California, San Francisco. After postdoctoral work at the University of Houston, he assumed his present position at the University of Minnesota, where he is a faculty member in the Department of Medicinal Chemistry and the Molecular Biophysics program, and a Fellow at the Minnesota Supercomputer Institute. He is the recipient of a Presidential Young Investigator Award from the National Science Foundation. His research interests focus on development and application of computational chemistry techniques, particularly statistical mechanical computer simulation methods, to study the properties of biological macromolecules and their interactions with small molecules as well as the development of new computational techniques to calculate more reliably the thermodynamic properties of large biological molecules in solution. Address: Department of Medicinal Chemistry and Supercomputer Institute, University of Minnesota, MN 55455, USA.

Funding Information:
The authors are pleased to acknowledge research support from the National Science Foundation, the us Department of Energy, the National Aeronautics and Space Administration, the Control Data Corporation, and the Minnesota Supercomputer Institute.

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