Methodological uncertainties in drug-receptor binding free energy predictions based on classical molecular dynamics
Piero Procacci
Topics & Concepts
Free energy perturbationMolecular dynamicsUmbrella samplingComputer scienceDrug discoveryWorkflowRare eventsDocking (animal)Sampling (signal processing)Profiling (computer programming)Computational biologyStatistical physicsChemistryComputational chemistryPhysicsBiologyMedicineMathematicsDatabaseFilter (signal processing)StatisticsOperating systemComputer visionBiochemistryNursingMachine Learning in Materials ScienceComputational Drug Discovery MethodsProtein Structure and Dynamics