The accuracy of molecular simulations and computer-aided drug design methods rely critically on their underlying models, typically empirical force fields. In this talk, I will present our recent efforts in deriving better force fields using different approaches. The major part of my talk concerns the development of next generation atomistic force fields that incorporate polarizability explicitly. I will illustrate the advantage of polarizable force fields in several molecular systems ranging from water-alkane mixtures to intrinsically disordered proteins.

Dr. Huang Jing received a B.Sc. in 2005 and a M.Sc. in 2007 from the Department of Physics at Tsinghua University and a Ph.D. in Chemistry from the University of Basel under the supervision of Markus Meuwly in 2011. Equipped with a postdoctoral fellowship from Swiss National Science Foundation, he moved to US in 2012 to work with Alex MacKerell at the Computer-Aided Drug Design Center in University of Maryland School of Pharmacy. From 2015 he has been splitting his time between the MacKerell lab and the Laboratory of Computational Biology at the NIH/NHLBI, attempting to push forward the simulation community towards more advanced models for molecular modeling and simulations. Dr. Huang joined the Westlake University as a principal investigator in the Institute of Biology in Nov. 2017.