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Debayan Chakraborty (The University of Texas at Austin, USA)
Date & Time
Mon, 14 March 2022, 10:30 to 12:00
Online Seminar

During the last few decades, the energy landscape framework has emerged as a  conceptual, as well as a computational tool to understand the intimate connections  between biomolecular structure, dynamics, and function. Nonetheless, determining  the global topography of the energy landscape using standard computational  techniques has proved challenging. In this context, a coarse-graining of the  landscape in terms of stationary points, which can be located using geometry  optimization techniques, can prove effective. In the first part of my talk, I will  highlight how this approach can be exploited to obtain key atomistic insights into  RNA folding, as well as conformational transitions between the different helical  morphologies of DNA duplexes. In the second part, I will illustrate how coarse graining the degrees of freedom can also be a viable route towards understanding  key biophysical phenomena. In this context, a problem related to the aggregation  propensities of Aβ40 and Aβ42 peptides, will be discussed.