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Born-Oppenheimer ab initio QM/MM Molecular DynamicsTo advance the frontier of Born-Oppenheimer aiQM/MM molecular dynamics simulation and establish it as a computational tour-de-force to simulate biochemical reactions. Ab initio QM Based Force Field DevelopmentTo elucidate origin of key limitations of current force fields, to design new force field function forms, and to develop a systematic parameterization protocol. Our theoretical approaches center on a recently developed density-based energy decomposition analysis (DEDA) method. |
