Combining implicit solvation models with hybrid quantum mechanical/molecular mechanical methods: A critical test with glycine
Combining implicit solvation models with hybrid quantum mechanical/molecular mechanical methods: A critical test with glycine
复制标题
DOI：
10.1063/1.1499481
复制
发表时间：
2002-09-08
影响因子：
4.4
通讯作者：
Cui, Q
中科院分区：
文献类型：
--
作者：
Cui, Q
结合的方法来研究溶液中的反应，其中溶质和一些溶剂分子描述的混合量子力学/分子力学（QM/MM）的方法，和本体溶剂表示的极化连续模型（PCM）已实施。以这种方式，可以考虑第一溶剂化壳的短程效应和由于本体溶剂的长程静电。通过仔细选择溶质-溶剂团簇的大小和QM/MM分区，当前的QM/MM/PCM方法可以提供计算效率和精度。该方法已说明了两个简单的系统：水二聚体和甘氨酸在水中。结果表明，当前的方法对溶剂化效应对中性和带电氢键系统的几何和能量学的影响提供了令人满意的描述。该方法正确地产生了两性离子和中性形式的甘氨酸在溶液中的相对稳定性，这在以前的研究中被发现是一个微妙的问题。该方法可以扩展到研究反应中的生物分子，其中系统的一部分被处理与QM/MM，和散装溶剂加上部分的蛋白质或核酸被描述与连续或近似的微观表示。(C)2002年美国物理学会。
A combined approach to study reactions in solution in which the solute and a number of solvent molecules are described with a hybrid quantum mechanical/molecular mechanical (QM/MM) method, and the bulk solvent is represented by a polarizable continuum model (PCM) has been implemented. In this way, both short-range effects of the first-solvation shell and long-range electrostatics due to the bulk solvent can be taken into account. By carefully choosing the size of the solute-solvent cluster and the QM/MM partition, the current QM/MM/PCM approach can offer both computational efficiency and accuracy. The approach has been illustrated by two simple systems: water-dimer and glycine in water. The results demonstrated that the current approach offers a satisfactory description of solvation effects on the geometry and energetics of neutral and charged hydrogen-bonding systems. The method correctly produced the relative stability of the zwitterionic and neutral forms of glycine in solution, which was found to be a subtle issue in previous studies. The approach can be extended to study reactions in biomolecules in which part of the system is treated with QM/MM, and the bulk solvent plus part of the protein or nucleic acids are described with either a continuum or approximate microscopic representation. (C) 2002 American Institute of Physics.