A number of theoretical methods have been developed for calculating solvation free energies for biological and chemical processes. In this paper an implicit solvation model, KECSA-Movable Type Implicit Solvation Model (KMTISM)
is created by utilizing an energy sampling approach termed the “Movable Type” (MT) method, and
a statistical energy function for solvation modeling, “Knowledge-based and Empirical
Combined Scoring Algorithm” (KECSA). The solvation free energies can be obtained from the NVT ensemble partition function generated by the MT method within the implicit solvent model approximation. Several subsets from the Minnesota Solvation Database v2012 are selected to use as validation sets. The solvation free energies getting from KMTISM are compared with several solvation free energy calculation methods, including MM-GBSA and MM-PBSA. Comparison against a quantum mechanics-based polarizable continuum model is also discussed (Cramer and Truhlar’s Solvation Model 12).
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