ChBE Seminar: Can Molecular Simulations Provide Insight to Biomolecule Structure and Mechanisms?

Tuesday, September 22, 2020
11:00 a.m.
via Zoom
Taylor Woehl

Speaker: Jeffery Klauda, ChBE Associate Professor, University of Maryland


The interaction profile within and between molecules determines the physical properties observed in experimental bulk measurements. The interaction surface leading to attraction and repulsion forces is the cause for instantaneous motion of molecules. One focus of research in Dr. Klauda's lab is improving and parameterizing the mathematical description of molecular interaction, known as the force field (FF). He will present his lab's work in improving the lipid FF and new algorithms to systematically develop accurate parameters. Accurate lipid FFs allow for accurate modeling of cellular membranes. This talk will give an example of applying simulations to probe the complex structure and dynamics of the outer layer of the skin (stratum corneum). Although lipids in a lipid bilayer serve as a barrier for cells and their organelles, membrane-associated proteins are important towards facilitating transmembrane signaling, transmembrane molecular transport, and surface reaction or extraction from membranes. Dr. Klauda will present computational studies on a protein involved in lipid transport within the cell through the formation of membrane contact sites (Osh4) to probe its membrane binding mechanism. His extensive simulation studies on a serotonin receptor, 5-HT3A (a ligand-gated ion channel), demonstrate how serotonin binding effects the structure of this protein that ultimately result in an inactive ion channel. This talk will conclude with two recent studies on SARS-CoV-2 focusing on the viral-host interaction and potential proteins for therapeutic targets. The Klauda lab has probed the receptor-binding domain of SARS-CoV-2 and how it interacts with the host’s angiotensin-converting enzyme 2 (ACE2) that is key to virial entry to host cells. They are also studying the importance of certain accessory proteins in the virial envelope that are important to virial infection through experimental collaborations with Dr. Bryan Berger’s lab at the University of Virginia towards understanding protein function and a developing a SARS-CoV-2 therapeutic that inhibits protein function.


Professor Jeffery Klauda received a B.S. in Chemical Engineering and Applied Mathematics from Rensselaer Polytechnic Institute. His Ph.D. research was done at the University of Delaware under the advisement of Prof. Stanley Sandler focusing on thermodynamic modeling of gas hydrates and gas adsorption on nanoporous carbons. He switch his research focus to biological areas and molecular simulation during his postdoctoral fellowship at the National Institutes of Health in the National Heart, Lung and Blood Institute (NHLBI) under the advisement of Drs. Bernie Brooks and Rich Pastor. In 2007, he joined as a tenure-track professor in the Department of Chemical and Biomolecular Engineering at the University of Maryland – College Park. He was the recipient of the NSF CAREER award and is currently an Associate Professor and a faculty member of the Graduate Biophysics. He is the Associate Chair/Director of Graduate Studies in the Department of Chemical and Biomolecular Engineering and is also the co-Director of Graduate Studies in the Biophysics Program. Prof. Klauda has published 109 peer-reviewed journal articles with an h-index of 34.

Audience: Campus 

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