A Discard-and-Restart MD algorithm for the sampling of realistic protein transition states and enhance structure-based drug discovery
A. Ianeselli, J. Howard, M. Gerstein
The paper introduces a Discard-and-Restart MD algorithm to efficiently sample protein transition states, enhancing structure-based drug discovery by reducing simulation times by up to 2000x.
bioRxiv · Jun 14, 2024 · PreprintBiophysics