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Apr 19 2023

Colloquium- “Learning molecular mechanisms” with Prof. Aaron Dinner

Physics Colloquium

April 19, 2023

3:30 PM - 4:30 PM


SES 138

Professor Aaron Dinner from the University of Chicago will be giving a talk as part of the physics department's spring colloquia at 3:30 PM in room 138 SES titled, “Learning molecular mechanisms."

Accurate 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.


Physics Office

Date posted

Apr 17, 2023

Date updated

Apr 17, 2023