Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes Using Nonequilibrium Candidate Monte Carlo

Samuel Gill, Nathan M. Lim, Patrick Grinaway, Ariën S. Rustenburg, Josh Fass, Gregory Ross, John D. Chodera, and David Mobley.
Journal of Physical Chemistry B, in press: [DOI] [ChemRxiv] [GitHub]

Nonequilibrium candidate Monte Carlo can be used to accelerate the sampling of ligand binding modes by orders of magnitude over instantaneous Monte Carlo.