Prediction of Molecular Solvation Free Energy Based on the Optimization of Atomic Solvation Parameters with Genetic Algorithm
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- 作者：Hongsuk Kang ; Hwanho Choi ; Hwangseo Park
- 刊名：Journal of Chemical Information and Modeling
- 出版年：2007
- 出版时间：March 2007
- 年：2007
- 卷：47
- 期：2
- 页码：509 - 514
- 全文大小：71K
- 年卷期：v.47,no.2(March 2007)
- ISSN：1549-960X
文摘
We propose an improved solvent contact model to estimate the solvation free energy of an organic moleculefrom individual atomic contributions. The modification of the solvation model involves the optimization ofthree kinds of parameters in the solvation free energy function: atomic fragmental volume, maximum atomicoccupancy, and atomic solvation parameters. All of these atomic parameters for 24 atom types are developedby the operation of a standard genetic algorithm in such a way as to minimize the difference betweenexperimental and calculated solvation free energies. The data set for experimental solvation free energies isdivided into a training set of 131 compounds and a test set of 24 compounds. Linear regressions with theoptimized atomic parameters yield fits with the squared correlation coefficients (r2) of 0.89 and 0.86 for thetraining set and for the test set, respectively. Overall, the results indicate that the improved solvent contactmodel with the newly developed atomic parameters would be a useful tool for rapid calculation of molecularsolvation free energies in aqueous solution.