MODEL FOR AQUEOUS SOLVATION BASED ON CLASS IV ATOMIC CHARGES AND FIRST SOLVATION SHELL EFFECTS

摘要: We present a new set of geometry-based functional forms for parametrizing effective Coulomb radii and atomic surface tensions organic solutes in water. In particular, the depend some cases on distances to nearby atoms. Combining with electrostatic effects included Fock operator by generalized Born model enables one calculate free energies solvation, experimental solvation are used parametrize theory Atomic charges obtained both AM1-CM1A PM3-CM1P class IV charge models, which yield similar results, hence same models. considered 215 neutral containing H, C, N, O, F, S, Cl, Br, I encompassing very wide variety groups, we mean unsigned error energy hydration 0.50 kcal/mol using CM1A 0.44 CM1P charges. The predicted en...