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

• Published in: Physical chemistry chemical physics : PCCP Vol. 20; no. 43; pp. 27272 - 27279
• Main Authors: Fujiki, Ryo, Kasai, Yukako, Seno, Yuki, Matsui, Toru, Shigeta, Yasuteru, Yoshida, Norio, Nakano, Haruyuki
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 07.11.2018
• Subjects: Coupling (molecular); Field theory; Self consistent fields; Three dimensional models
• DOI: 10.1039/c8cp04354j
• ISSN: 1463-9076

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.