Accurate Computation of Aqueous pKas of Biologically Relevant Organic Acids: Overcoming the Challenges Posed by Multiple Conformers, Tautomeric Equilibria, and Disparate Functional Groups with the Fully Black-Box pK-Yay Method
Roshni W. Pereira,
Raghunath O. Ramabhadran
Abstract:The use of static electronic structure calculations to
compute
solution-phase pK
as offers a great advantage
in that a macroscopic bulk property could be computed via microscopic
computations involving very few molecules. There are various sources
of errors in the quantum chemical calculations though. Overcoming
these errors to accurately compute pK
as of a plethora of acids is an active area of research in physical
chemistry pursued by both computational as well as experimental chemists.
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