29 citations · 29 across the 1 of their papers we have counts for
2 papers
physics.chem-ph2019
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…
physics.chem-ph2018★ 29 cited
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…