LIQUID STATE COMPUTER SIMULATIONS OF BIOMOLECULAR SOLVATION PROBLEMS *
LIQUID STATE COMPUTER SIMULATIONS OF BIOMOLECULAR SOLVATION PROBLEMS *
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生物分子求解问题的液态计算机模拟 *
DOI：
10.1111/j.1749-6632.1981.tb50564.x
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发表时间：
1981
影响因子：
5.2
通讯作者：
Ganesan Ravi‐Shanker
中科院分区：
文献类型：
--
作者：
D. Beveridge;M. Mezei;P. K. Mehrotra;F. Marchese;Vasu Thirumalai;Ganesan Ravi‐Shanker
我们在统计热力学和分子量子力学的基础上，积极开展与生物分子结构和过程相关的水溶液溶剂化效应的广泛理论研究。所考虑的问题包括溶质-水相互作用的基本性质，生物分子的水溶液溶剂化，溶剂对生物分子构象稳定性的影响，以及溶剂化和脱溶现象对水中非共价生物分子结合的作用。这些研究是在最基本的理论水平上进行的：基于分子间势函数的液态蒙特卡罗计算机模拟，代表量子力学计算的相互作用能。我们特别强调从理论计算的详细数值结果中提取出描述溶剂化的物理化学图像。本文综述了本实验室在液态水、疏水、离子和亲水溶质的稀水溶液以及与生物分子问题相关的附加溶剂化理论方面的最新工作。强调了自1978年9月的上一次评审以来获得的结果，并对早期的工作进行了足够的描述，以便将结果置于背景中。目前对计算机模拟有广泛的兴趣；有关领域的工作在本卷的其他地方进行了审查。
We are actively pursuing a broad theoretical investigation of aqueous solvation effects relevant to biomolecular structures and processes based on statistical thermodynamics and molecular quantum mechanics. The problems under consideration include the fundamental nature of solute-water interactions, the aqueous solvation of biological molecules, solvent effects on biomolecular conformational stability, and the role of solvation and desolvation phenomena on noncovalent biomolecular associations in water. These studies are undertaken at one of the most fundamental levels of theory possible: liquid state Monte Carlo computer simulation based on intermolecular potential functions representative of quantum mechanically calculated interaction energies. We place special emphasis on extracting a descriptive physico-chemical picture of solvation from the detailed numerical results of the theoretical calculations. In this paper, we review recent work from this laboratory on liquid water, dilute aqueous solutions of hydrophobic, ionic, and hydrophilic solutes and on additional solvation theory relevant to biomolecular problems. The results obtained since a previous review in September 1978 are emphasized,' with enough earlier work described to place the results in context. There is currently widespread interest in computer simulations; work in related areas is reviewed elsewhere in this volume.