2019.05.10 徐华峰博士（the Chief Technology Officer of Silicon Therapeutics）学术报告会
报告题目：Molecular motion and drug discovery under a computational microscope
报告人简介：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.
报告摘要：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 computer-aided drug discovery, with case studies in antibody affinity maturation, selective kinase inhibition, and allosteric inhibition of phosphatases. 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.