第420次SKLBE 学术论坛

以下为第420次SKLBE 学术论坛信息，请阅。

报告题目： A molecular dynamics approach to computational drug discovery

报告人： 美国俄亥俄州立大学药学院成小林副教授

时间： 2018-6-7 14:00-16:00

地点： 实验18楼315室

主持人： 许建和教授

报告摘要：

Molecular dynamics (MD) is being increasingly relied upon in drug discovery, especially for drug targets that have been traditionally difficult to tackle, such as membrane proteins and protein-protein interactions. MD treats explicitly structural flexibility and entropic effects, allowing a more quantitative description of the thermodynamics and kinetics associated with drug-target interactions. In this talk, I will first give a brief introduction of MD, focusing on recent advances in enhanced sampling methods and binding free energy calculations. I will then present a few examples illustrating the roles of MD in different stages of the drug discovery process, including the identification of cryptic or allosteric binding sites in the human influenza neuraminidase, and the elucidation of protein function and molecular recognition in nicotinic acetylcholine receptors. Particularly, I will show MD simulations that have allowed the observation of unsupervised binding of a small-molecule ligand to the human acetylcholinesterase, providing a way to rationally optimize drug binding pose and affinity toward improved drug efficacy. I will conclude by discussing the challenges for current computational chemistry technologies and future opportunities to integrate them with the emerging data analytics tools to solve drug discovery problems.

报告人简介：

Dr. Xiaolin Cheng is Associate Professor in College of Pharmacy, The Ohio State University (OSU). He is also a faculty member of OSU's Translational Data Analytics Institute and Biophysics Graduate Program. Dr. Cheng received his B.S. from Department of Intensive Instruction (an honors program), Nanjing University, China in 1996, his M.S. in Physical Organic Chemistry from Shanghai Institute of Organic Chemistry (SIOC) in 1999, and his Ph.D. in Computational Chemistry from the Stony Brook University in 2004. After his postdoctoral training at University of California, San Diego, Dr. Cheng joined Oak Ridge National Laboratory (ORNL) as a Staff Scientist in February 2008. At ORNL, Dr. Cheng initiated and led a very successful Computational Biomembranes program until his relocation to OSU in 2017. Dr. Cheng has published over 90 research papers, and served as PI or co-PI on several NIH, NSF and DOE funded grants.