Title：Applying molecular dynamics as a tool for structural biology in the study of protein kinases 

Speaker： Dr. Yibing Shan

               Senior Research Scientist, D. E. Shaw Research, New York, USA

Time： 2:30pm Sept 3rd 2014

Address： Rm 101, East wing of Old Chemistry Building, Peking Unversity 

Chair：  Prof. Luhua Lai,  Center for Quantitative Biology 

Abstract：

The rapid development of computer technology and the maturation of simulation algorithms have greatly expanded the scope of biomolecular systems and timescales amenable to molecular dynamics simulations, with the Nobel Prize awarded to the pioneers in 2013 marking its coming of age. An increasing number of highly successful molecular dynamics investigations into biomolecular systems challenging to conventional approaches of structural biology have steadily expanded the awareness and acceptance to this approach. As a result, molecular dynamics is entering today’s household toolbox for structural biology. In this background, this seminar will focus on our work on several protein kinase systems, ranging from structural modeling, mechanistic elucidation to attempts in early stage drug discovery. Much emphasis has been placed on answering questions relevant to the biology of the systems, on constructions of experimentally falsifiable models, and on collaboration in pursuing such experiments.