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## Abstract We present a model to calculate the free energies of solvation of small organic compounds as well as large biomolecules. This model is based on a generalized Born (GB) model and a self‐consistent charge‐density functional theory‐based tight‐binding (SCC‐DFTB) method with the nonelectrostatic contributions to the free energy of solvation modeled in terms of solvent‐accessible surface areas (SA). The parametrization of the SCC‐DFTB/GBSA model has been based on 60 neutral and six ionic molecules composed of H, C, N, O, and S, and spanning a wide range of chemical groups. Effective atomic radii as parameters have been obtained through Monte Carlo Simulated Annealing optimization in the parameter space to minimize the differences between the calculated and experimental free energies of solvation. The standard error in the free energies of solvation calculated by the final model is 1.11 kcal mol^−1^. We also calculated the free energies of solvation for these molecules using a conductor‐like screening model (COSMO) in combination with different levels of theory (AM1, SCC‐DFTB, and B3LYP/6‐31G\*) and compared the results with SCC‐DFTB/GBSA. To assess the efficiency of our mode

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Author

Li Xie; Haiyan Liu

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)

Published

2002

Language

EN

Field

Chemistry (Physical Sciences)