125 citations · 137 across the 12 of their papers we have counts for
3 papers · 1 filter
SGOOP-d: Estimating kinetic distances and reaction coordinate dimensionality for rare event systems from biased/unbiased simulations
Sun-Ting Tsai, Zachary Smith, Pratyush Tiwary
Understanding kinetics including reaction pathways and associated transition rates is an important yet difficult problem in numerous chemical and biological systems especially in s…
Machine learning approaches for analyzing and enhancing molecular dynamics simulations
Yihang Wang, Joao Marcelo Lamim Ribeiro, Pratyush Tiwary
Molecular dynamics (MD) has become a powerful tool for studying biophysical systems, due to increasing computational power and availability of software. Although MD has made many c…
Reaction coordinates and rate constants for liquid droplet nucleation: quantifying the interplay between driving force and memory
Sun-Ting Tsai, Zachary Smith, Pratyush Tiwary
In this work we revisit the classic problem of homogeneous nucleation of a liquid droplet in a supersaturated vapor phase. We consider this at different extents of the driving forc…