Abstract:
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 our recent efforts in parametrizing a new polarizable force field model based on multiples and induced dipoles.
Biography:
Jing Huang received a B.Sc. in 2005 and n 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 U.S. 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 Institute for Advanced Study as a Principal Investigator in the Institute of Biology in November 2017. (Personal Website: http://www.compbiophysics.org)
Bi-Weekly Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai