FREE-ENERGY CALCULATIONS BY COMPUTER-SIMULATION
FREE-ENERGY CALCULATIONS BY COMPUTER-SIMULATION
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DOI：
10.1126/science.3576184
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发表时间：
1987-05-01
期刊：
影响因子：
56.9
通讯作者：
KOLLMAN, PA
中科院分区：
文献类型：
--
作者：
BASH, PA;SINGH, UC;KOLLMAN, PA
化学和生物化学中的一个基本问题是理解溶剂化在决定分子性质中的作用。统计力学理论和分子动力学方法的最新进展可以用来解决这个问题的帮助下，超级计算机。利用这些进展，可以计算所有化学类别的氨基酸侧链，四种核酸碱基和其他有机分子的溶剂化自由能。预测了位点特异性突变对胰蛋白酶稳定性的影响。计算结果与已有的实验结果吻合较好。
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.