Correct modeling of the inter-molecular interactions is a key to understand the structure-function relationship of biomolecular systems. In addition to H, C, N and O, biomolecules often involve metals, organic ions, halogens and other challenging chemical moeities for modeling. By adding the missing physics, including charge penetration, polarization and charge transfer, in short-ranged inter-molecular interactions, we hope to develop an accurate polarizable multipole-based next-generation force field. Here, we report our recent progresses in the development of proof-of-concept models for charge penetration corrected electrostatics, van der Waals and charge transfer on the basis of SAPT decomposed quantum mechanical energy terms. We anticipate such models can greatly improve the modeling accuracy and the parameter transferability of the complicated non-covalent interactions in biomolecular systems.
Dr. Qiantao Wang obtained his BSc in Physics in 2005 and Ph.D. in Pharmacy and Pharmaceutical Sciences in 2009 from The University of Manchester, respectively. Then he moved to Rutgers to work with Prof. David Case for two years of post-doctoral training and then The University of Texas at Austin to work with Prof. Pengyu Ren and Prof. Kevin Dalby for three years before he joined the West China School of Pharmacy of Sichuan University to start his independent academic career in 2015. He was promoted to associate professor in 2017 and the director of the Academic Development Office of the school in 2019. His current research is mainly focused on the development of next-generation polarizable force field and the novel anti-AD and anti-cancer agents.
Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai