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Free Energy Calculations for Protein–Ligand Binding Prediction

Willem Jespers, Johan Åqvist, Hugo Gutiérrez‐de‐Terán

2021Methods in molecular biology31 citationsDOI

Topics & Concepts

AffinitiesBinding affinitiesFree energy perturbationLigand (biochemistry)ToolboxComputer scienceWorkflowProtein–ligand dockingChemistryComputational chemistryComputational biologyMolecular dynamicsStereochemistryProgramming languageVirtual screeningBiologyDatabaseBiochemistryReceptorProtein Structure and DynamicsComputational Drug Discovery MethodsRNA and protein synthesis mechanisms
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