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Issue 43, 2018
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A computational scheme of pKa values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme

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Abstract

A scheme for quantitatively computing the acid dissociation constant, pKa, of hydrated molecules is proposed. It is based on the three-dimensional reference interaction site model self-consistent field (3D-RISM-SCF) theory coupled with the linear fitting correction (LFC) scheme. In LFC/3D-RISM-SCF, pKa values of target molecules are evaluated using the Gibbs energy difference between the protonated and unprotonated states calculated by 3D-RISM-SCF and the parameters fitted by the LFC scheme to the experimental values of training set systems. The pKa values computed by LFC/3D-RISM-SCF show quantitative agreement with the experimental data.

Graphical abstract: A computational scheme of pKa values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme

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Supplementary files

Article information


Submitted
10 Jul 2018
Accepted
21 Aug 2018
First published
22 Aug 2018

Phys. Chem. Chem. Phys., 2018,20, 27272-27279
Article type
Paper

A computational scheme of pKa values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme

R. Fujiki, Y. Kasai, Y. Seno, T. Matsui, Y. Shigeta, N. Yoshida and H. Nakano, Phys. Chem. Chem. Phys., 2018, 20, 27272
DOI: 10.1039/C8CP04354J

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