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Professor Sumit Sharma will be the guest speaker for the Chemistry & Biochemistry Colloquium. Dr. Sharma is an Associate Professor of Chemical and Biomolecular Engineering at Ohio University, discussing "Understanding Protein – Protein and Protein – Ligand Interactions Using Molecular Simulations."

 

Protein association plays an important role in a host of cellular, physiological, and pathophysiological processes including signal transduction, gene regulation, cell recognition, cell motility, and innate immune response. Aberrant protein association has been implicated in numerous pathological conditions, including metabolic disorders, pathological inflammation, cancer, and neurological disease. Identifying small molecule ligands that are able to inhibit protein-protein interactions may help in developing novel therapeutics for the treatment of these diseases. In this presentation, I will discuss our recent work on using advanced molecular simulation methodologies to study protein – protein and protein – ligand interactions. We have studied the dimerization of Interferon Regulatory Factor - 3 (IRF-3) protein, which plays a critical role in the innate immune response in our body. Molecular simulations reveal the best dimer configuration of IRF-3 proteins as function of their phosphorylation state as well as the molecular pathways associated with the dimerization process. We have also studied ligand binding to the Glycogen Synthase Kinase - 3 (GSK-3) protein using Markov State modeling. Our predictions match experimental findings quite well. The simulations help in identifying molecular signatures of good binders.  

 

Bio: Dr. Sumit Sharma earned Ph.D. in chemical engineering from Columbia University and did postdoctoral research at Princeton University. He was awarded the National Science Foundation CAREER award in 2021, the White Research Award in 2022 and 2019, and the American Chemical Society Petroleum Research Fund award in 2016. His research is in molecular dynamics and Monte Carlo simulations of proteins, surfactants, polymers, and water. He has expertise in free energy and rare-event sampling methodologies.

 

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