Key Research Areas

Research Interests

• Structure-function relationship of membrane protein ion channels using computational techniques such as all-atom and coarse-gained molecular dynamics simulations and development of computational methods for modeling structure and conformational changes of ion channels.

Research Overview

Ion channels are integral membrane proteins responsible for transmitting electrical and/or chemical signals across cell membranes. They switch between open and closed states by changing their conformation in response to external stimuli. Generally, the open and closed conformations of ion channels differ significantly and must be known for understanding the functional mechanism of ion channels at the molecular level. Because of technical difficulty, 3D crystal structure of ion channels is difficult to obtain more than one state in native environment. My primary research interest involves theoretical and computational studies of the structure, dynamics and conformational changes in membrane protein channels. The computational approaches including classical molecular dynamic simulation, Poisson-Boltzmann continuum electrostatic theory, developed computational methods such as PaDSAR (Pseudo-atom Derived Solvent Accessibility Refinement) are the main tools of our studies. Part of my research is in collaboration with Prof. Perozo’s group at the University of Chicago. My other research interests include computer-aided drug design and protein-ligand molecular docking.