Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations
Haohao Fu, Haochuan Chen, Marharyta Blazhynska, Emma Goulard Coderc de Lacam, Florence Szczepaniak, Ànna Pavlova, Xueguang Shao, James C. Gumbart, François Dehez, Benoı̂t Roux, Wensheng Cai, Christophe Chipot
Topics & Concepts
Protein ligandPrinciple of maximum entropyBinding affinitiesMolecular dynamicsDocking (animal)Computer scienceLigand (biochemistry)EstimatorChemistryComputational chemistryMathematicsArtificial intelligenceStatisticsBiochemistryNursingMedicineReceptorProtein Structure and DynamicsForce Microscopy Techniques and ApplicationsEnzyme Structure and Function