Computational characterization of membrane proteins at the atomic level

Membrane proteins are proteins either embedded or located at the peripheral of the biological membrane. The functions of membrane proteins include importing/exporting ions/small molecules into/output of the cell, cellular signaling, cell-cell interactions, etc. Molecular dynamics is a powerful computational tool that can provide an atomic level description of the dynamic interactions between molecules. During my Ph.D., I have studied several membrane proteins, including a membrane transporter (BetP), three ligand-gated ion channels (AMPA receptor, Glycine receptor, and GLIC), and a membrane signaling protein (human T-cell receptor). In these projects, I have uncovered key aspects of the functional mechanism of these proteins, such as active substrate transport, ion permeation, and antigen recognition. In addition, I have developed a new computational methodology for modeling the membrane protein-detergent micelles. I strongly believe that an atomic-level understanding of membrane proteins is essential to meet the challenges in biomedicine