Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions
Mehtap Işık, Ariën S. Rustenburg, Andrea Rizzi, M. R. Gunner, David L. Mobley, John D. Chodera
Topics & Concepts
ProtonationAcid dissociation constantChemistryMoleculeDissociation constantSmall moleculeDissociation (chemistry)Computer scienceBiological systemComputational chemistryAqueous solutionPhysical chemistryIonBiochemistryBiologyOrganic chemistryReceptorFree Radicals and AntioxidantsComputational Drug Discovery MethodsChemical Reaction Mechanisms