Learning high-dimensional reaction coordinates of fast-folding proteins using State Predictive Information Bottleneck and Bias Exchange Metadynamics
N. Pomarici, S. Mehdi, P. Quoika, S. Lee, J. R. Loeffler, K. Liedl, P. Tiwary, M. L. Fernandez-Quintero
This study uses AI and enhanced sampling to accelerate protein unfolding simulations by learning high-dimensional reaction coordinates from poor data.
bioRxiv · Jul 24, 2023 · PreprintBiophysics