Development and parametrization of continuum solvent models. II. A unified approach to the solvation problem

摘要: In order to avoid the computational expense required obtain precise numerical solutions of Poisson–Boltzmann equation, different hypotheses have been introduced which led less rigorous, but fast and simple solvation models. However, few systematic studies predictive features such models reported. Comparisons between continuum are made difficult by large variety simplifying or thermodynamic reference states used their authors, so that relationships proposed terms is not straightforward. present work we consider various whose common feature description process in displacement high dielectric solvent low molecular bulk. We adapt these within frame nonlinear fit algorithm developed our previous study. This leads a benchmark allowing run rigorous comparative tests all sch...