QMrebind: incorporating quantum mechanical force field reparameterization at the ligand binding site for improved drug-target kinetics through milestoning simulations
Anupam Anand Ojha, Lane Votapka, Rommie E. Amaro
Abstract
Graphical representation of the partition of the phase-space of the receptor (grey)-ligand (yellow) complex into the MD region (further partitioned into Voronoi cells) and the BD region.
Topics & Concepts
Voronoi diagramPartition (number theory)KineticsForce field (fiction)Ligand (biochemistry)QuantumRepresentation (politics)Receptor–ligand kineticsPhase spaceStatistical physicsPhysicsComputer scienceChemistryMathematicsBiophysicsClassical mechanicsGeometryReceptorThermodynamicsCombinatoricsQuantum mechanicsBiologyBiochemistryLawPoliticsPolitical scienceSpectroscopy and Quantum Chemical StudiesProtein Structure and DynamicsMolecular Junctions and Nanostructures