Molecular simulations of protein binding and switching
Physical Chemistry Seminar Series
Lillian Chong, PhD - University of Pittsburgh
A major challenge in the field of biomolecular simulations is to access the long-timescale dynamics of biologically relevant protein motions such as the relative motions of protein domains and allosteric transitions. My group uses a variety of approaches for providing detailed views of such motions that might aid the design of molecular sensors or therapeutics. In this talk, I will present recent applications to the simulation of large-scale conformational changes in bi-functional, two-domain protein switches, molecular association kinetics, and how nature might correct for “mistakes” in binding geometry for a model protein-peptide complex.