An enhanced-sampling MD-based protocol for molecular docking
A. Basciu, G. Malloci, F. Pietrucci, A. M. J. J. Bonvin, A. V. Vargiu
This paper introduces an enhanced-sampling MD-based protocol to generate druggable protein conformations using metadynamics, improving docking accuracy for drug design.
bioRxiv · Oct 3, 2018Biophysics