Theoretical Sciences Unit Seminar - 17 May 2022

Theoretical Sciences Unit Seminar

Date: 17th May 2022 (Tuesday)

Title: Exploring Rugged Energy Landscapes of Chemical Reactions

Speaker Details

Speaker: Prof. Nisanth N. Nair

Affiliation: Department of Chemistry, Indian Institute of Technology Kanpur

Schedule

Date and Time: 17th May 2022 (Tuesday), 2:00 PM

Tea/Coffee: 1:45 PM

Venue: Kanada Auditorium, JNCASR

Abstract

Molecular Dynamics (MD) simulation techniques have transpired as a powerful tool to predict the mechanism and free energetics of chemical reactions and structural transformations in soft matter systems. However, several challenges remain, especially in modeling complex processes like enzymatic reactions, protein folding, ligand binding, aggregation, and phase transitions. The practically realizable timescales in MD simulations are much shorter than those relevant for modeling these processes. Enhanced sampling techniques are introduced to address this problem.

Some of these techniques accelerate dynamics on the rugged landscape by applying bias potentials. Such biased-sampling methods work well only when a few degrees of freedom are involved and severely limit their predictive power. We introduced a set of novel methods to address this challenge. This talk will briefly discuss the theory behind our new methods and demonstrate their applications to enzymatic reactions, protein folding, and ligand binding.