Towards a better understanding of enzyme: methods and applications of molecular dynamics
Dr. Wenjin Li
The University of Illinois at Chicago
Dr. Li obtained his doctoral degree in Computational Biology (2012) from Shanghai Institutes for Biological Sciences, thereafter he joined the University of Illinois at Chicago as a postdoc. His research aims at understanding the structure and dynamics of proteins, particularly enzymes, at the atomic level.
Proteins are fundamental macromolecules in living organisms. Many proteins are enzymes that can catalyse (bio)chemical reactions a million times (or more) faster than uncatalysed ones. Generally, different kinds of enzymes have their unique structures and dynamics in catalysis. The understanding of enzyme structures and dynamics at the atomic level remains a challenge, although it is very helpful for applications in protein engineering and biomedical research. Along with experimental studies, theoretical and computational researches (particularly molecular dynamics studies) are playing a more and more important role in addressing this challenge. In this presentation, focusing on my own works in molecular dynamics, I will talk about the following three topics: 1) The structure and dynamics of proteins from the viewpoint of force;2) Methods in reaction coordinate identification;3) Methods infree energy calculation.
All are welcome！