Determination of Amino Acids' pK_a: Importance of Cavity Scaling within Implicit Solvation Models and Choice of DFT Functionals.

ABSTRACT: Protonation states of molecules significantly influence the thermodynamics and kinetics of chemical reactions. This is especially important in biochemical processes, where appropriate protonation states of amino acids control the exo/endoergicity of practically all biochemical cycles. This paper is focused on appraisal of the impact of DFT functionals and PCM solvation models on the accuracy of pK_a evaluations for all proteinogenic amino acids. Eight functionals (B3LYP, PBE0, revPBE0, M06-2X, M11, M11-L, TPSSh, and ωB97X-D) and four basis sets are considered, together with four kinds of implicit solvation models when additional attention is paid to a cavity construction. An influence of nonelectrostatic contributions and Wertz's corrections on Gibbs free energy is investi

SUBMITTER: Sebesta F 

PROVIDER: S-EPMC10895671 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature