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Department of Chemistry and Physics,Duke University and Key Labora-tory of Theoretical Chemistry of Environment,School of Chemistry and Environment,South China Normal University We focus on our recent development of computational methodology for accurate and efficient biomolecular simulations.We developed a new method to calculate the atomic polarizabilities by fitting to the electrostatic potentials(ESP)obtained from quantum mechanical(QM)calculations within the linear response theory.This parallels the conventional approach of fitting atomic charges based on electrostatic potentials from the electron density.Our ESP fitting is combined with the induced dipole model under the perturbation of uniform external electric fields of all orientations.QM calculations for the linear response to the external electric fields are used as input,fully consistent with the induced dipole model.The molecular polarizabilities obtained from our method show comparable accuracy with those from fitting directly to the experimental or theoretical molecular polarizabilities.Since ESP is directly fitted,atomic polarizabilities obtained from our method are expected to reproduce the electrostatic interactions better.