BiophysicsJournal of Chemical Theory and ComputationPeer-reviewed
seekrflow: Towards end-to-end automated simulation pipeline with machine-learned force fields for accelerated drug-target kinetic and thermodynamic predictions
Anupam Anand Ojha, Lane William Votapka, Shiksha Dutta…·Rommie E. Amaro
seekrflow automates drug-target kinetic and thermodynamic predictions using a multiscale milestoning simulation pipeline, achieving accurate results with reduced manual intervention and computational cost.
DOI 10.1021/acs.jctc.6c00659