[2-25]Development and Test of Force Field-Based Scoring Functions in Ration Drug Design

报告题目：Development and Test of Force Field-Based Scoring Functions in Ration Drug Design

报 告 人：Dr. Junemi Wang (University of Texas Southwestern Medical Center)

报告时间：2014年2月25日（星期二）上午9:00

报告地点：独墅湖校区二期云轩楼2301室

Introduction

Dr. Junemi Wang was graduated from Peking University with a PhD. Degree on physical chemistry. Then he joined Prof. Peter Kollman’s lab at University of California San Francisco as a postdoctoral fellow. After he worked as a Senior Scientist at Encysive Pharmaceutical Company for five years, he joined University of Texas Southwestern Medical Center as an Assistant Professor. His research at UTSW is focused on developing high quality force field-based scoring functions and applied them in rational drug design.  Dr. Junmei Wang is also a key member of AMBER development team.

Abstract

Molecular mechanical force field, the foundation of physical scoring functions, plays a key role in structure-based drug design. In this talk, I will present our effort of develop AMBER effective and polarizable force fields. The recent development on the other components of a scoring function, such as solvation free energy, the entropy will also be discussed. In the second part of the talk, several applications of molecular mechanical force fields and scoring functions will be presented. These applications include protein folding of small proteins, molecular property calculation, binding free energy calculations, binding mode prediction, drug lead identification, and crystal simulations.