56 citations · 85 across the 5 of their papers we have counts for
5 papers
Random functions as data compressors for machine learning of molecular processes
Jayashrita Debnath, Gerhard Hummer
Machine learning (ML) is rapidly transforming the way molecular dynamics simulations are performed and analyzed, from materials modeling to studies of protein folding and function.…
Kinetics of drug release from clay using enhanced sampling methods
Ana Borrego-Sanchez, Jayashrita Debnath, Michele Parrinello
A key step in the development of a new drug is the design of drug-excipient complexes that lead to an optimal drug release kinetics. Computational chemistry, specifically enhanced…
Computing rates and understanding unbinding mechanism in host-guest systems
Jayashrita Debnath, Michele Parrinello
The long timescale associated with ligand residence times renders their computation challenging. Therefore, the influence of factors like solvation and steric hindrance on residenc…
Gaussian Mixture Based Enhanced Sampling
Jayashrita Debnath, Michele Parrinello
Many processes in chemistry and physics take place on timescales that cannot be explored using standard molecular dynamics simulations. This renders the use of enhanced sampling ma…
Enhanced sampling of transition states
Jayashrita Debnath, Michele Invernizzi, Michele Parrinello
The free energy landscapes of several fundamental processes are characterized by high barriers separating long-lived metastable states. In order to explore these type of landscapes…