title: A generalized G-SFED continuum solvation free energy calculation model.
abstract: An empirical continuum solvation model, solvation free energy density (SFED), has been developed to calculate solvation free energies of a molecule in the most frequently used solvents. A generalized version of the SFED model, generalized-SFED (G-SFED), is proposed here to calculate molecular solvation free energies in virtually any solvent. G-SFED provides an accurate and fast generalized framework without a complicated description of a solution. In the model, the solvation free energy of a solute is represented as a linear combination of empirical functions of the solute properties representing the effects of solute on various solute-solvent interactions, and the complementary solvent effects on these interactions were reflected in the linear expansion coefficients with a few solvent properties. G-SFED works well for a wide range of sizes and polarities of solute molecules in various solvents as shown by a set of 5,753 solvation free energies of diverse combinations of 103 solvents and 890 solutes. Octanol-water partition coefficients of small organic compounds and peptides were calculated with G-SFED with accuracy within 0.4 log unit for each group. The G-SFED computation time depends linearly on the number of nonhydrogen atoms (n) in a molecule, O(n).
authors: Department of Biotechnology,  Yonsei University, Seoul 120-749,  Korea.
authors: Sehan
authors: S
authors: Lee
authors: Kwang-Hwi
authors: KH
authors: Cho
authors: Young-Mook
authors: YM
authors: Kang
authors: Harold A
authors: HA
authors: Scheraga
authors: Kyoung Tai
authors: KT
authors: No
mesh_terms: D008962:Models, Theoretical; D009930:Organic Chemicals / Q000737:chemistry; D010455:Peptides / Q000737:chemistry; D012995:Solubility; D013816:Thermodynamics
chemical_list: D009930:Organic Chemicals; D010455:Peptides
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