125 citations · 397 across the 33 of their papers we have counts for
3 papers · 1 filter
Ligand dissociation mechanisms from all-atom simulations: Are we there yet?
Joao Marcelo Lamim Ribeiro, Sun-Ting Tsai, Debabrata Pramanik +2
Large parallel gains in the development of both computational resources as well as sampling methods have now made it possible to simulate dissociation events in ligand-protein comp…
Frequency adaptive metadynamics for the calculation of rare-event kinetics
Yong Wang, Omar Valsson, Pratyush Tiwary +2
The ability to predict accurate thermodynamic and kinetic properties in biomolecular systems is of both scientific and practical utility. While both remain very difficult, predicti…
Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
Joao Marcelo Lamim Ribeiro, Pablo Bravo Collado, Yihang Wang +1
Here we propose the Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE) method, a new iterative scheme that uses the deep learning framework of variational autoen…