pKa calculations for tautomerizable and conformationally flexible molecules: partition function vs. state transition approach
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DOI: 10.1007/s00894-019-4033-4
Abstract: AbstractCalculations of acidities of molecules with multiple tautomeric and/or conformational states require adequate treatment of the relative energetics of accessible states accompanied by a statistical-mechanical formulation of their contribution to the macroscopic pKa value. Here,… read more here.
Keywords: state; state transition; transition approach; partition function ... See more keywords