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
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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DOI：
10.1039/c8cp04354j
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发表时间：
2018-11-21
影响因子：
3.3
通讯作者：
Nakano, Haruyuki
中科院分区：
文献类型：
--
作者：
Fujiki, Ryo;Kasai, Yukako;Nakano, Haruyuki
提出了一种定量计算水合分子酸解离常数 pK(a) 的方案。它基于三维参考交互位点模型自洽场（3D-RISM-SCF）理论加上线性拟合校正（LFC）方案。在 LFC/3D-RISM-SCF 中，使用 3D-RISM-SCF 计算的质子化和非质子化状态之间的吉布斯能量差以及 LFC 方案与训练集系统的实验值拟合的参数来评估目标分子的 pK(a) 值。 LFC/3D-RISM-SCF 计算的 pK(a) 值与实验数据定量一致。
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.