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.