Molecular Motion and Drug Discovery under a Computational Microscope

Molecular Motion and Drug Discovery under a Computational Microscope
Date & Time: 
Friday, October 18, 2019 - 14:00 to 15:00
Huafeng Xu, Silicon Therapeutics
Room 264, Geography Building, Zhongbei Campus, East China Normal University


Molecular simulations are now routinely used in biophysical research, thanks to three key developments in the past decade: rapid expansion of computational power enabled by graphics processing units and specialized integrated circuits, substantial advances in computational methods, and significant improvements in the accuracy of force fields. In the meantime, the pharmaceutical industry, challenged by increasingly difficult targets, is exploring uncommon modes of drug actions, such as allosteric inhibitors and agonists. Molecular simulations can play an instrumental role in the rational design of such conformational modulators of proteins. I will discuss the application of molecular simulations in the study of protein conformational dynamics and in computation-enabled drug discovery (CEDD), with case studies in the development of cancer vaccines and agonists of STimulator of INterferon Genes (STING). I will also outline our on-going work in method and force field development, in an effort to build a better computational microscope that can “observe” biomolecules at atomistic resolutions.


Huafeng Xu is the Chief Technology Officer of Silicon Therapeutics, a biotech company that uses physics-based computation to develop drugs against traditionally “undruggable” protein targets. He earned his Bachelor of Science from Peking University, and his Master and Ph. D. from Columbia University. Before joining Silicon Therapeutics, he had spent 12 years in D. E. Shaw Research, where he played an early role in the design of the specialized Anton chip for molecular dynamics simulations, and he led the development of the methods and software for free energy calculations that are now widely used in the pharmaceutical industry. His research interests include development of simulation methods, free energy calculations, structural immunology, protein folding and misfolding, and molecular design.


Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai