2 papers
physics.bio-ph2018
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…
physics.chem-ph2018
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…