Computer Simulation and the Design of New Biological Molecules
Computer Simulation and the Design of New Biological Molecules
复制标题
计算机模拟与新生物分子的设计
DOI：
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发表时间：
1986
期刊：
影响因子：
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通讯作者：
J. McCammon
中科院分区：
文献类型：
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作者：
Chung F. Wong;J. McCammon
对牛胰蛋白酶、小抑制剂苄脒和这两种分子形成的复合物进行了分子动力学模拟，所有这些模拟都是在足够的水的存在下进行的，以近似稀释溶液的条件。对模拟结果进行了分析，以表征酶及其溶剂环境的结构和动力学。利用最近发展的热力学循环摄动方法，模拟也被分析，以确定酶和抑制剂结构的变化如何改变络合物形成的自由能。结果表明，这种模拟可能有助于设计新的酶和酶抑制剂。
Molecular dynamics simulations have been carried out for the enzyme bovine trypsin, for the small inhibitor benzamidine, and for the complex formed by these two molecules, all in the presence of enough water to approximate dilute solution conditions. The simulations have been analyzed to characterize the structure and dynamics of the enzyme and its solvent surroundings. Using the recently developed thermodynamic cycle-perturbation method, the simulations have also been analyzed to determine how changes in the structure of the enzyme and the inhibitor alter the free energy of complex formation. The results suggest that such simulations may be useful in the design of new enzymes and enzyme inhibitors.
影响因子：
56.9
作者：
CRAIK, CS;LARGMAN, C;RUTTER, WJ
通讯作者：
RUTTER, WJ