We are honored to have Dr. Jing Huang from the Westlake University to give a talk in Shenzhen Bay Laboratory.

Topic: Modeling and Simulation of Membrane Transporters: Implications for Better Force Field Models

Abstract: The solute carrier (SLC) protein superfamily consists of about 400 membrane proteins that facilitate the transport of a wide range of substrates across cell membranes. They are also important drug targets. In this talk I will present our efforts in understanding the sequence-structure-dynamics-function relationship of SLC proteins. We designed a computational protocol to identify new structure folds for the SLC superfamily and validated our findings with cryo-EM experiments. Atomistic molecular dynamics (MD) simulations were also carried out to understand the molecular mechanisms of several transporters. Closer examination of sodium-dependent secondary active transporters revealed that the interactions between sodium ions and aromatic amino acids were underestimated. To fix this, a systematic protocol was developed to benchmark and to improve force field parameters describing the interactions between ions and amino acids. In the last part of my talk, I will introduce some recent results on the Drude polarizable force fields. In particular, through MD simulations of methylguanidium at the air/water interface we found a direct coupling between its interfacial orientation and the anisotropy in its molecular polarizability for such a molecular ion.

 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. He then moved to US in 2012 to work with Alex MacKerell as a postdoc in the University of Maryland Baltimore and held a joint appointment at NIH since 2015 to work together with Bernie Brooks and Rich Pastor. He joined the Westlake University as a principal investigator in the School of Life Sciences in Nov. 2017.