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, Anson F. Noland, Sonya M. Hanson, 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.
Journal of Chemical Theory and Computation · Jun 12, 2026Peer-reviewedBiophysics