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Science 1 May 1987:
Vol. 236. no. 4801, pp. 564 - 568
DOI: 10.1126/science.3576184
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Articles

Science, Vol 236, Issue 4801, 564-568
Copyright © 1987 by American Association for the Advancement of Science

articles

Free energy calculations by computer simulation

PA Bash, UC Singh, R Langridge, and PA Kollman

A fundamental problem in chemistry and biochemistry is understanding the role of solvation in determining molecular properties. Recent advances in statistical mechanical theory and molecular dynamics methodology can be used to solve this problem with the aid of supercomputers. By using these advances the free energies of solvation of all the chemical classes of amino acid side chains, four nucleic acid bases and other organic molecules can be calculated. The effect of a site-specific mutation on the stability of trypsin is predicted. The results are in good agreement with available experiments.


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