Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo
Teresa Danielle Bergazin, Ido Ben‐Shalom, Nathan M. Lim, Sam C. Gill, Michael K. Gilson, David L. Mobley
Topics & Concepts
Monte Carlo methodSampling (signal processing)Molecular dynamicsNon-equilibrium thermodynamicsComputer scienceBiological systemConfined waterUmbrella samplingStatistical physicsMoleculeChemistryChemical physicsPhysicsComputational chemistryThermodynamicsMathematicsStatisticsComputer visionBiologyOrganic chemistryFilter (signal processing)Protein Structure and DynamicsEnzyme Structure and FunctionMass Spectrometry Techniques and Applications