As non-covalent inter-molecular interactions, σ-hole based Interactions attract more and more attention. Among them, halogen bond is most studied. The anisotropic effects and short-range quantum effects are essential characters in the formation of halogen bonds. Since there are an array of applications of halogen bonds and much difficulty in modeling them in classical force fields, we developed the polarizable ellipsoidal force field (PEff ) for halogen bonds. The anisotropic charge distribution was represented with the combination of a negative charged sphere and a positively charged ellipsoid. The resulting force field is “physically motivated,” which includes separate, explicit terms to account for the electrostatic, repulsion/dispersion, and polarization interaction. Furthermore, it is largely compatible with existing, standard simulation packages. Furthermore, we will also report some lessons of applying big data and machine learning method on analysis of ab initio dynamic trajectory and prediction of charge term of force field parameters.
Jun Gao obtained his B.Sc. degree and Ph.D. degree in Shandong University in 1997 and 2005, respectively. After postdoctoral work at University of Sciences in Philadelphia in USA from 2006 to 2009, he joined the School of Chemistry and Chemical Engineering in Shandong University as an Associate Professor. In 2015, He joined the School of Informatics in Huazhong Agriculture University as a Professor. His major research interests focus on the multi-scale simulation of the interaction and reaction processes of biomolecules and the development of force filed for anisotropy interactions.