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

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

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,...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2018-11, Vol.20 (43), p.27272
Hauptverfasser: Fujiki, Ryo, Kasai, Yukako, Seno, Yuki, Matsui, Toru, Shigeta, Yasuteru, Yoshida, Norio, Nakano, Haruyuki
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container_issue 43
container_start_page 27272
container_title Physical chemistry chemical physics : PCCP
container_volume 20
creator Fujiki, Ryo
Kasai, Yukako
Seno, Yuki
Matsui, Toru
Shigeta, Yasuteru
Yoshida, Norio
Nakano, Haruyuki
description 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.
doi_str_mv 10.1039/c8cp04354j
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title A computational scheme of pK 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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