Abstract: Theoretical and computational methods developed in the past quarter of century have greatly advanced our understanding of complex biomolecular processes involving proteins, nucleic acids and biomolecules. Central to this development is the molecular dynamics simulation (MD) using force field models, because of its ability to provide detailed insights into the interactions of biomolecules which are difficult to access by experimental methods at atomistic levels. In this talk, a short overview is given of MD simulation and its applications in computational biophysics and pharmaceutical drug discovery. Some of the current challenges and new developments of the method is also discussed.

Summary of qualifications：Computational chemist with background in (1) computational biophysics and biochemistry, including biomolecular modeling, molecular dynamics  simulation and free energy calculation; (2) molecular docking and recognition for structure based drug design; (3) chemical physics of self-assembly in macromolecules. Broad knowledge in scientific computing and numerical algorithms. Strong written and oral communication skills. Proven ability of interdisciplinary research and collaboration.