Computational Analysis on Protein Binding and Interactions - A Water Exclusion Perspective
Ph.D. Candidate: Mr. Liu Qian
Advisor: A/P Li Jinyan
Project Description: Close interactions are necessary and indispensable for proteins to fulfill molecular functions and biological processes. Their binding behavior and the associated physicochemical properties are complicated and amazing. One of the fundamental problems is to understand protein binding and interactions by using their structure information at the residue or atom level. Here, we take a `water exclusion' perspective to analyze and understand protein interactions based on their quaternary structures. We start this analysis with binding hot spots. A binding hot spot is a small cluster of residues in the interface but contributes most to protein binding stability and free energy. Clearly characterizing binding hot spots can greatly help understanding of protein binding, resulting in many such applications as protein engineering and drug design.