Cramer C J, Truhlar D G
Science. 1992 Apr 10;256(5054):213-7. doi: 10.1126/science.256.5054.213.
A model for absolute free energies of solvation of organic, small inorganic, and biological molecules in aqueous solution is described. This model has the following features: (i) the solute charge distribution is described by distributed monopoles, and solute screening of dielectric polarization is treated with no restrictions on solute shape; (ii) the energetic effects of cavity formation, dispersion interactions, and solute-induced restructuring of water are included by a semiempirical cavity surface tension; and (iii) both of these effects are included in the solute Hamiltonian operator for self-consistent field (SCF) calculations to allow solvent-induced electronic and geometric distortion of the solute. The model is parameterized for solutes composed of H, C, N, O, F, P, S, Cl, Br, and I against experimental data for 150 neutral solutes and 28 ions, with mean absolute errors of 0.7 and 2.6 kilocalories per mole, respectively.
本文描述了一种用于计算有机分子、小的无机分子和生物分子在水溶液中的绝对溶剂化自由能的模型。该模型具有以下特点：(i) 溶质电荷分布由分布的单极子描述，溶质对介电极化的屏蔽处理不受溶质形状的限制；(ii) 由半经验的腔表面张力包括腔形成、色散相互作用和溶质诱导的水结构重组的能量效应；(iii) 这两种效应都包含在用于自洽场 (SCF) 计算的溶质哈密顿算符中，以允许溶剂诱导溶质的电子和几何畸变。该模型针对由H、C、N、O、F、P、S、Cl、Br和I组成的溶质，根据150种中性溶质和28种离子的实验数据进行参数化，平均绝对误差分别为每摩尔0.7千卡和2.6千卡
