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

Ryo Fujiki; Yukako Kasai; Yuki Seno; Toru Matsui; Yasuteru Shigeta; Norio Yoshida; Haruyuki Nakano

doi:10.1039/c8cp04354j

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

Ryo Fujiki, Yukako Kasai, Yuki Seno, Toru Matsui, Yasuteru Shigeta, Norio Yoshida, Haruyuki Nakano

Multidisciplinary chemistry

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

Abstract

A scheme for quantitatively computing the acid dissociation constant, pK_a, 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, pK_a 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 pK_a values computed by LFC/3D-RISM-SCF show quantitative agreement with the experimental data.

Original language	English
Pages (from-to)	27272-27279
Number of pages	8
Journal	Physical Chemistry Chemical Physics
Volume	20
Issue number	43
DOIs	https://doi.org/10.1039/c8cp04354j
Publication status	Published - 2018

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1039/c8cp04354j

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A computational scheme of p: K _a values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme. / Fujiki, Ryo; Kasai, Yukako; Seno, Yuki et al.
In: Physical Chemistry Chemical Physics, Vol. 20, No. 43, 2018, p. 27272-27279.

Research output: Contribution to journal › Article › peer-review

Fujiki, R, Kasai, Y, Seno, Y, Matsui, T, Shigeta, Y, Yoshida, N & Nakano, H 2018, 'A computational scheme of p: K _a values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme', Physical Chemistry Chemical Physics, vol. 20, no. 43, pp. 27272-27279. https://doi.org/10.1039/c8cp04354j

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title = "A computational scheme of p: K a values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme",

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.",

author = "Ryo Fujiki and Yukako Kasai and Yuki Seno and Toru Matsui and Yasuteru Shigeta and Norio Yoshida and Haruyuki Nakano",

note = "Funding Information: This work was supported by Grants-in-Aid [16H00842, 16K05519, 18K05036] from MEXT, Japan. NY also acknowledges support of TOYOTA Riken Scholar from the Toyota Physical and Chemical Research Institute. The authors are grateful to Prof. Yoshihiro Watanabe (Kyushu University) for helpful discussions.",

year = "2018",

doi = "10.1039/c8cp04354j",

language = "English",

volume = "20",

pages = "27272--27279",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

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T1 - A computational scheme of p

T2 - K a values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme

AU - Fujiki, Ryo

AU - Kasai, Yukako

AU - Seno, Yuki

AU - Matsui, Toru

AU - Shigeta, Yasuteru

AU - Yoshida, Norio

AU - Nakano, Haruyuki

N1 - Funding Information: This work was supported by Grants-in-Aid [16H00842, 16K05519, 18K05036] from MEXT, Japan. NY also acknowledges support of TOYOTA Riken Scholar from the Toyota Physical and Chemical Research Institute. The authors are grateful to Prof. Yoshihiro Watanabe (Kyushu University) for helpful discussions.

PY - 2018

Y1 - 2018

N2 - 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.

AB - 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.

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JO - Physical Chemistry Chemical Physics

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A computational scheme of p: K _a 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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