Tuesday, June 21, 2016, 3:00 pm — CFN, Bldg. 735,Conf. Rm. A
Abstract
Hybrid quantum mechanical molecular mechanical (QM/MM) calculations are widely used to investigate condensed-phase phenomena, such as chemical/enzymatic reactions, molecular solvation, ligand-receptor binding, and various photochemical/photobiological processes. In QM/MM calculations, the electronic structure of the QM region gets polarized by the MM environment (as represented by MM electrostatic potential). In order to understand such polarization effects, we will employ exact (and approximate) response kernels for the QM region, and show that this leads to more efficient QM/MM calculations as well as to a new theoretical framework for approaching polarizable force fields.
Hosted by: Qin Wu
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