- Physiology and Membrane Biology
My research team focuses on using computer modeling and simulation techniques, such as molecular docking and molecular dynamics (MD), to study interactions of drugs and other modulators with membrane proteins of biomedical significance such as ion channels and G protein-coupled receptors (GPCR). In particular, we have been studying drug interactions with cardiac voltage-gated ion channel proteins KV11.1 (also known as hERG), NaV1.5 and CaV1.2 to assess proclivities for drug-induced arrhythmogenesis from their chemistry using a predictive safety pharmacology multi-scale modeling pipeline we have been developing in collaboration with Profs. Colleen Clancy's and Vladimir Yarov-Yarovoy's labs. Also, we have been working on the molecular models of ligand and G protein interactions with adrenergic and muscarinic acetylcholine receptors in different conformational states as a part of our multi-lab collaborative efforts to develop a multi-scale neurocardiovascular simulator. Our research has been supported by National Institutes of Health (NIH), American Heart Association (AHA) and multiple computer allocation grants.