基于分子表面的水化自由能预测方法

报导了一种基于加权原子表面的水合自由能预测（SAWSA）.对于不同原子类型的溶剂化参数，其参数化分为三个步骤：首先用SMARTS 语言确定不同的原子类型；然后计算每个原子的溶剂可及化表面；最后用遗传算法来优化不同原子类型的溶剂化参数.采用该模型，计算了18个蛋白质分子的水合自由能，预测结果和PB/SA的计算结果呈现了很好的线性关系（r=0.99).计算表明，SAWSA模型对有机小分子和生物大分子都具有很好的预测能力.

Aqueous Solvation Models Based on Accessible Surface Area Calculations

An empirical solvation model based o n atom-weighted accessible surface areas was reported.This solvation m odel is based on atom-weighted solvent accessible surface area(SAWSA).The pa rameterization pro-cedure for different kind of atoms wa s performed as follows :firstly,the atoms in a molecule were defined to di f-ferent atom types based on SMARTS lan guage;then,solvent accessible sur face area for each atom was c alculat-ed;finally,a genetic algorithm(GA)was applied to optimize the solva tio n parameters for different atom types.The SAWSA model was applied to predic t the aqueous salvation free energie s for 18proteins.The solvation free ene rgies predicted by the SAWSA model show high linear correlation(r=0.99)wi th those predicted by PB /SA.The calculated results indicate that the SAWSA mo del bears significant p redicted ability to small organic molecules and proteins .