BiophysicsbioRxivPreprint
Mind reading of the proteins: Deep-learning to forecast molecular dynamics
C. Gupta, J. K. Cava, D. Sarkar…·S. K. Karmaker
This paper uses deep learning to predict molecular dynamics from simulation data, finding that non-equilibrium MD is easier to train and performance improves with atom independence assumptions.
DOI 10.1101/2020.07.28.225490