Mary Hongying Cheng

I have modeling experience in a wide range of ion channels/transporters, including several types of sodium coupled neurotransmitter transporters, neurotransmitter-gated ion channels, CLC channels/transporters, and gap junction Claudin-2. My research interest and expertise lie in protein modeling and medicinal chemistry, focusing on molecular mechanisms of i) transporter functions, i.e., transporter cycle; ii) ion transport through membrane protein channels, i.e. channel conductance and charge selectivity; iii) drug modulation of protein receptors, i.e. ligand binding sites and binding affinity; and iv) protein-lipid and lipid-lipid interactions. I am particularly interested in development/implement of multi-scale modeling technology to investigate biological systems at both molecular and cellular levels. I developed a hybrid molecular dynamics/Brownian dynamics methodology that can be applied to investigate ion permeation through membrane protein channels.