Program ChemSol is designed for the calculations of solvation free energies using the Langevin Dipoles (LD) solvation model, in which the solvent is approximated by polarizable dipoles fixed on a cubic grid. The implementation and parametrization for aqueous solution were described in the paper "Langevin Dipoles Model for Ab Initio Calculations of Chemical Processes in Solution: Parametrization and Application to Hydration Free Energies of Neutral and Ionic Solutes, and Conformational Analysis in Aqueous Solution".(1) The ChemSol 1.0 and 1.1 programs (download ChemSol 1.1) were used in studies of the chemical reactivity (2-4), binding (5), and conformational flexibility (6) in aqueous solution. The extension of the predictive capabilities of the LD model to hydration entropies has been implemented in the 2.0 and 2.1 versions of the program(7) (download ChemSol 2.1).
(1) Florián, J.; Warshel, A. J. Phys. Chem. B 1997, 101, 5583.
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(4) Florián, J.; Åqvist, J.; Warshel, A. J. Am. Chem. Soc. 1998, 120, 11524 .
(5) Florián, J.; Sponer, J.; Warshel, A. J. Phys. Chem. B 1999, 103, 884 .
(6) Florián, J.; Strajbl, M.; Warshel, A. J. Am. Chem. Soc. 1998, 120, 7959.
(7) Florián, J.; Warshel, A. J. Phys. Chem. B 1999, 103, 10282.