Suman Chakrabarty

Quantitative Pathway-Resolved Kinetics from Neural Network-Guided Weighted Ensemble Simulations

Abstract Many crucial biomolecular processes, such as ligand dissociation and conformational switching, occur via multiple competing transition pathways. While standard rare-event sampling methodologies provide rigorous estimates of the global transition rate, they typically coll...

Directional Roaming in Formaldehyde Revealed by Dynamics Simulations on a Machine-Learnt Potential

Abstract The photodissociation study of formaldehyde (HCHO) is a benchmark for unveiling different types of unimolecular reactions. The roaming mechanism in HCHO is one such reaction that has been of great interest to chemists. Here, we utilize a machine learning approach, combin...