Evaluating the accuracy of the umbrella sampling plots with different dissociation paths, conformational changes, and structure preparation
Wanli You, Zhiye Tang, Chia-en A. Chang
This study evaluates how different dissociation paths, conformational changes, and structure preparation affect the accuracy of umbrella sampling PMF calculations for ligand-receptor systems.
bioRxiv · Jul 28, 2017 · PreprintBiophysics