報告人：Huafeng Xu, Ph.D., Silicon Therapeutics首席技術官

時間：12月11日，周二，下午2:00-3:00

地點：EON体育4 生物藥學樓 樹華報告廳

邀請人🌚：孫淮教授(化學化工EON4)，趙一雷教授（EON体育4平台）

報告摘要：

隨著計算能力的快速發展，分子模擬已成為生物物理化學研究的常用方法😱，在模擬計算方法和分子力場研究取得了重要進展。在製藥工業領域，分子模擬作為研究蛋白質構象變化的有力工具🆑🐜，應用於藥物理性設計，從而探索罕見的藥物作用模式，如變構抑製劑或變構激動劑🚗。這裏我結合抗體親和力成熟過程和有選擇性的激酶抑製兩方面工作🧉，著重討論分子模擬在研究蛋白質構象動力學和計算機輔助藥物設計的應用。最後，我會簡要提及模擬方法和分子力場開發的工作進展💍。

個人簡介：

Huafeng Xu擔任Silicon Therapeutics公司首席技術官💮🚿。Silicon Therapeutics是一家應用計算技術從事創新藥物研發的高科技生物公司。Huafeng Xu在北京大學獲得理學學士，在哥倫比亞大學獲得碩士和博士學位。Huafeng Xu博士在D. E. Shaw Research工作了12年，涉及分子模擬的軟硬件開發🍄‍🟫：自由能計算以及分子動力學模擬專用Anton芯片的設計。他的研究興趣包括模擬計算方法開發🧑🏽‍🦲、結構免疫學🗃、蛋白質折疊和錯誤折疊、以及藥物設計。

Abstract

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.

Biography 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.