Area: Physical and Computational Chemistry
Computing Entropy Changes in Biologically Interesting Molecules
The way in which proteins and other small molecules interact is central to the development of new medications and to the general understanding of how proteins function and malfunction. These interactions arise due to non-covalent attractive forces and involve two competing parts, the energetics of binding and the entropy changes of binding. The energetics are largely well-understood, but the entropy changes are more complicated to evaluate. My research consists of performing computer-simulated molecular dynamics on small protein systems and computing the entropy changes on binding. As part of this research, I am working to develop methods to simplify the burdensome calculation of entropy changes using dimensionality reduction to determine the most important contributing terms.