连续溶剂模型：DISOLV程序：算法、实现和验证
A continuum solvent model: the DISOLV program - algorithms, implementation, and validation
摘要：
几个隐式（连续）溶剂模型被认为是：极化连续介质模型（PCM），表面广义玻恩模型（SGB），和导体样筛选模型（COSMO），以及它们的实施形式的DISOLV程序。文中给出了相应方程的求解方法和解析梯度的计算方法。解析梯度用于溶剂中分子的快速局部能量优化。简单地讨论了一种构造光滑三角形分子表面的算法。匹配模型参数的程序和结果的程序应用于蛋白质和配体与就业的MMFF 94力场的描述。验证结果表明，该程序的能力，以达到一个良好的精度（约十分之几千卡/摩尔）的情况下，在合理的时间段内，在任意移位的三角网格用于蛋白质等大分子的溶剂化能计算。一个很好的协议之间的计算和实验测量的溶剂化能在水中得到的均方根偏差约0.8千卡/摩尔的几百个分子。
英文摘要：
Several implicit (continuum) solvent models are considered: the Polarized Continuum Model (PCM), the Surface Generalized Born model (SGB), and the COnductor-like Screening model (COSMO) as well as their implementation in the form of the DISOLV program. The methods for solving the corresponding equations and for computing the analytic gradients are described. The analytic gradients are used for the fast local energy optimization of molecules in a solvent. An algorithm for the original smooth triangulated molecular surface construction is shortly discussed. The procedure for matching the model parameters and the results of the program application to proteins and ligands with the employment of the MMFF94 force field are described. The validation results show the capability of the program to reach a good accuracy (about several tenth of kcal/mol) in the case of the solvation energy calculation for reasonable time periods at arbitrary shifts of the triangulated grid in use for such large molecules as proteins. A good agreement between the calculated and experimentally measured solvation energies in water is obtained with a root-mean-square deviation about 0.8 kcal/mol for several hundreds of molecules.
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