Polarizable Potential Functions
| Development of polarizable intermolecular potential functions for condensed-phase simulations. Although the combined QM/MM method is a general procedure and naturally includes the solvent polarizable effects in the QM wavefunctions, the QM calculations are still time-consuming. Thus, it is of interest to incorporate empirical polarization terms into the MM force field. We are engaged in the development of a set of empirical polarizable intermolecular potential functions for simulation of proteins in aqueoussolution. |