Colloquium- “Learning molecular mechanisms” with Prof. Aaron Dinner
Physics Colloquium
April 19, 2023
3:30 PM - 4:30 PM
Location
SES 138
Calendar
Download iCal FileAccurate quantitative predictions concerning reactions (rearrangements of atoms) in molecular systems are fundamental to chemistry and are of practical importance for designing the next generations of catalysts, materials for sustainable energy, therapeutics, and molecular sensors, to name just a few examples. Traditional kinetic theories assume a well-defined activated complex (transition state) and a simple form for the underlying (free) energy landscape governing the dynamics. However, reactions in complex systems typically studied today involve many intermediates and competing pathways. New computational methods are needed to describe such dynamics. Using examples from protein dynamics (folding, ligand dissociation, and voltage sensing), I will discuss how machine learning can be leveraged to elucidate reaction mechanisms and their kinetics from molecular dynamics simulation data.
Date posted
Apr 17, 2023
Date updated
Apr 17, 2023