BiophysicsJournal of Chemical Theory and ComputationPeer-reviewed
Unsupervised learning of progress coordinates during weighted ensemble simulations: Application to millisecond protein folding
Jeremy M. G. Leung, Nicolas C. Frazee, Alexander Brace…·Lillian T. Chong
This paper develops a deep learning method to identify progress coordinates during weighted ensemble simulations, improving folding rate constant estimation by >3-fold in protein folding simulations.