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Probing (Bio)Molecular Complexity via Modern Computer Simulations

Chemistry Colloquium | Prof. Neelanjana Sengupta| March 31, 2023

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Molecular simulations have emerged as a powerful probe for understanding a vast repertoire of biomolecular phenomena, including folding, self-assembly, aggregation and interactions with exogeneous molecules and materials. This rapidly growing field facilitates the prediction of emergent phenomena suitable for experimental investigations. This talk will highlight our recent efforts towards unravelling molecular complexities within protein systems, and mechanisms that underlie disease-relevant self-organisation. The response of these complex systems to exogeneous perturbations, particularly ‘cold’ thermal conditions, spatial confinement, chemical modification, and addition of cosolvent will be described. Efforts towards discerning thermodynamical and dynamical signatures of such influences on the surface associated solvent molecules will be described. The emergent need to capture transition states within biomolecular pathways, and our efforts towards building efficient machine learning algorithms, will be finally discussed.

Speaker's Bio: 

Prof. Neelanjana Sengupta received her Ph.D. from University of California, Irvine, USA in 2008. From 2008 -2016 she worked as Scientist inPhysical Chemistry Division, CSIR-National Chemical Laboratory, Pune, India. Then moved to  the Dept. of Chemistry, University of Cambridge as Raman Research Fellow. At present she is a faculty member at IISER Kolkata. She possesses numbers of Awards, Recognitions and Publications.


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