Chakravorty , Dhruva - University of New Orleans

个人简介

B.Sc. (with Honors), St. Stephen's College, Delhi, India M.Sc., St. Stephen's College, Delhi, India Ph.D., Pennsylvania State University Postdoctoral Research, University of Florida

研究领域

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Our research interests lie in understanding protein-ligand, protein-complex and protein-aggregate chemistry using the tools of computational chemistry. Computational chemistry methods provide for an accurate and efficient means to investigate the signal transduction pathways' governing the enzymatic reaction, ligand transport and associated conformational changes in multimodular enzyme complexes. The Chakravorty group's work aims to broaden our understanding of protein-protein interactions from a pre-dominantly sequence based view to a more encompassing dynamical perspective that accounts for conformational changes within the protein environment. Our research addresses fundamental questions about the catalyzed reaction in such assemblies, including (a) identifying specific residues involved in complex formation and dissociation, (b) determining how the enzyme complex switches between conformational ensembles to enhance the enzymatic reaction rate, (c) exploring the presence of a dominant allosteric pathways and identifying changes in hydrogen–bonding pathways in response to chemical or ligand binding events, (d) monitoring the time-scales of specific and non-specific inter-domain interactions that are visited over the course of the enzymatic reaction and (e) identifying experimentally undetermined reactive conformational states. Findings from this work will help identify the driving forces and the molecular origins of specificity in the bio-assembly of similar protein complexes and will find applications in the design of inhibitors of protein-protein interactions, protein-superstructure engineering, green-chemistry and bio-energy.