SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations
Martin Amezcua, Léa El Khoury, David L. Mobley
Topics & Concepts
Computer scienceHost (biology)CavitandBinding affinitiesProtonationBinding energyMolecular bindingComputational chemistryMachine learningArtificial intelligenceChemistryBiologyMoleculePhysicsSupramolecular chemistryBiochemistryNuclear physicsEcologyReceptorIonOrganic chemistryProtein Structure and DynamicsCrystallography and molecular interactionsEnzyme Structure and Function