BiophysicsJournal of Chemical Information and ModelingPeer-reviewed
Enhanced Sampling Simulations of RNA-peptide Binding using Deep Learning Collective Variables
Nisha Kumari, Sonam Sonam, Tarak Karmakar
This study uses DeepTDA to design collective variables for enhanced sampling simulations of RNA-peptide binding, revealing multiple binding and unbinding events and calculating the free energy surface.
12 citations