TCBG Seminar

Exploring Structure-Dynamics-Function Relationship in Proteins, Protein: Ligand and Protein: Protein Systems through Computational Methods

Dr. Karan Kapoor
Georgetown University
Washington, D.C.

Thursday, September 28, 2017
3:00 pm (CT)
3169 Beckman Institute


The study focuses on understanding the dynamic nature of interactions between molecules and macromolecules. Molecular modeling and simulation technologies are employed to understand how the chemical constitution of the protein, specific interactions and dynamics of its structure provide the basis of its mechanism of function. In particular, this research describes a novel non-covalent interaction in proteins at the quantum and macromolecular level, the structural basis of substrate interactions, activation and function is explored in a membrane protein, protein-protein interactions and dynamics are studied at the molecularassembly level, and structure-based drug discovery methods are extended to include the inherent flexibility of biological molecules in order to make better predictions in protein-ligand binding.

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