Improving the Accuracy of Molecular Simulations with Polarizable Force Fields


Jing Huang, Westlake University


2019.04.23 14:00-15:00


Room 306,No. 5, Science Building


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 some recent advances in developing the next generation force fields that incorporate polarizability explicitly. I will first illustrate the advantage of polarizable force fields using several simulation systems ranging from water-alkane mixtures to intrinsically disordered proteins. The second part of my talk will focus on comparing the existing formulas of including polarization effects in force fields, and proposing a new polarizable model.


Dr. Jing Huang 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, Dr. Huang 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. He joined the Westlake University as a principal investigator in the School of Life Sciences in Nov. 2017.