Development of a hybrid quantum mechanics-molecular mechanics model for predicting solvent effects.

摘要

Solvent effects can significantly influence the structure, reactivity and spectroscopy of a molecule, and, therefore, proper modeling of these effects is crucial for predicting the behavior of molecules in solution. While this is not the first attempt to incorporate solvent effects into theoretical calculations, the new method presented here has fewer limitations on the types of systems to which it can be applied. This method is based upon calculating the potential energy using a hybrid quantum mechanics-molecular mechanics (QM/MM) methodology for calculating the potential energy. This method models the solvent molecules with molecular mechanics (classical physics) while treating the solute molecule using quantum mechanics (solving the Schrodinger equation). The goal of this hybrid approach is to avoid the "pitfalls" of these two methods while maintaining the advantages of each.