Abstract：
:We propose an improved solvent contact model to estimate the solvation free energy of an organic molecule from individual atomic contributions. The modification of the solvation model involves the optimization of three kinds of parameters in the solvation free energy function: atomic fragmental volume, maximum atomic occupancy, and atomic solvation parameters. All of these atomic parameters for 24 atom types are developed by the operation of a standard genetic algorithm in such a way as to minimize the difference between experimental and calculated solvation free energies. The data set for experimental solvation free energies is divided into a training set of 131 compounds and a test set of 24 compounds. Linear regressions with the optimized atomic parameters yield fits with the squared correlation coefficients (r2) of 0.89 and 0.86 for the training set and for the test set, respectively. Overall, the results indicate that the improved solvent contact model with the newly developed atomic parameters would be a useful tool for rapid calculation of molecular solvation free energies in aqueous solution.
journal_name
J Chem Inf Modeljournal_title
Journal of chemical information and modelingauthors
Kang H,Choi H,Park Hdoi
10.1021/ci600453bsubject
Has Abstractpub_date
2007-03-01 00:00:00pages
509-14issue
2eissn
1549-9596issn
1549-960Xjournal_volume
47pub_type
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