Physics Department, Technical University Munich, 85748 Garching, Germany.
J Phys Chem B. 2010 Jul 8;114(26):8667-75. doi: 10.1021/jp102462s.
A simple, semiheuristic solvation model based on a discrete, BCC grid of solvent cells has been presented. The model utilizes a mean field approach for the calculation of solute-solvent and solvent-solvent interaction energies and a cellular automata based algorithm for the prediction of solvent distribution in the presence of solute. The construction of the effective Hamiltonian for a solvent cell provides an explicit coupling between orientation-dependent water-solute electrostatic interactions and water-water hydrogen bonding. The water-solute dispersion interaction is also explicitly taken into account. The model does not depend on any arbitrary definition of the solute-solvent interface nor does it use a microscopic surface tension for the calculation of nonpolar contributions to the hydration free energies. It is demonstrated that the model provides satisfactory predictions of hydration free energies for drug-like molecules and is able to reproduce the distribution of buried water molecules within protein structures. The model is computationally efficient and is applicable to arbitrary molecules described by atomistic force field.
一种基于离散 BCC 溶剂单元格的简单半启发式溶剂化模型已经提出。该模型利用平均场方法计算溶质-溶剂和溶剂-溶剂相互作用能，并使用基于元胞自动机的算法预测溶质存在时溶剂的分布。溶剂单元格的有效哈密顿量的构建提供了一种明确的方法，将取向相关的水-溶质静电相互作用和水-水氢键结合起来。还明确考虑了水-溶质色散相互作用。该模型不依赖于溶质-溶剂界面的任意定义，也不使用微观表面张力来计算水合自由能的非极性贡献。结果表明，该模型可以对类药物分子的水合自由能进行令人满意的预测，并能够再现蛋白质结构中埋藏水分子的分布。该模型计算效率高，适用于通过原子力场描述的任意分子。
