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Standard state free energies, not pKas, are ideal for describing small molecule protonation and tautomeric states

M. R. Gunner, Taichi Murakami, Ariën S. Rustenburg, Mehtap Işık, John D. Chodera

2020Journal of Computer-Aided Molecular Design32 citationsDOIOpen Access PDF

Topics & Concepts

TautomerProtonationIdeal (ethics)MoleculeState (computer science)ChemistryComputational chemistryPhysicsQuantum mechanicsStereochemistryMathematicsIonEpistemologyPhilosophyAlgorithmFree Radicals and AntioxidantsVarious Chemistry Research TopicsChemical Reaction Mechanisms
Standard state free energies, not pKas, are ideal for describing small molecule protonation and tautomeric states | Litcius