(2da) Molecular Simulation of HIV-1 Env Conformational Dynamics and Computational Design of HIV-1 Entry Inhibitors

Among the multitude of viral outbreaks throughout human history, few have been more influential and recognizable than the Human Immunodeficiency Virus (HIV), the direct progenitor of acquired immunodeficiency syndrome (AIDS). The envelope glycoprotein (Env) spike on the surface of human immunodeficiency virus type 1 (HIV-1) mediates the entry of the virus into host cells. My current research focuses on the generation of new and improved inhibitors of the HIV-1 Env glycoprotein. By employing the latest computational drug design tools utilizing GPU-accelerated computation, high performance computing, custom algorithms for target preparation, and conformational sampling based on all-atom molecular dynamics simulations, I aim both to support the generation of new molecules with superior activity, especially in terms of breadth across HIV-1 strains, and to rationalize with 3D all-atom models the mechanisms by which the inhibitors interact with the HIV-1 envelope glycoprotein complex (Env) in its various conformational states. I have experiences in both developing mechanistic models, and statistical/machine learning based models which are more descriptive and explorative correlations with experimental data.

My prior research experiences have prepared me to lead a research group that is focused on computational drug design approaches and improving fundamental knowledge of the protein-inhibitor interactions in close collaborations with researchers from diverse backgrounds.

Teaching Interests

I am prepared to teach core chemical engineering classes like Transport Phenomena, Thermodynamics, and Statistical Mechanics, both at graduate and undergraduate levels. In addition, I have teaching experience in Fluid Mechanics and Unit Operation, and Process Dynamics and Control.