Art

J-GLOBAL ID：201902267480977802   Reference number：19A0659904

Assessment of Methodology and Chemical Group Dependences in the Calculation of the pK_a for Several Chemical Groups

いくつかの化学グループのためのPK_Aの計算における方法論と化学グループ依存性の評価【JST・京大機械翻訳】

Author (3)： Matsui Toru (Department of Chemistry, Graduate School of Pure and Applied Sciences, University of Tsukuba, Ibaraki, Japan) ,  Shigeta Yasuteru (Center for Computational Sciences, University of Tsukuba, Ibaraki, Japan) ,  Morihashi Kenji (Department of Chemistry, Graduate School of Pure and Applied Sciences, University of Tsukuba, Ibaraki, Japan)
Material： Journal of Chemical Theory and Computation  (J Chem Theory Comput)
Volume： 13  Issue： 10  Page： 4791-4803  Publication year： 2017 
JST Material Number： W2328A  ISSN： 1549-9618  CODEN： JCTCCE  Document type： Article
Article type： 原著論文  Country of issue： United States (USA)  Language： ENGLISH (EN)

Abstract/Point： We have investigated the depen...

Register(free) or Log In to access     To see more with JDream III (charged).   {{ this.onShowAbsJLink("http://jdream3.com/lp/jglobal/index.html?docNo=19A0659904&from=J-GLOBAL&jstjournalNo=W2328A") }}

Thesaurus term： amino acid ,  quantum chemistry ,  thiol ,  basis set ,  protonation ,  force field ,  *solvation ,  acid dissociation constant ,  density functional method ,  perturbation theory ,  Mean Absolute Error

JST classification (3)： Molecular and genetic information processing  (JE15040B) ,  Electronic structure of molecules  (BH05010Q) ,  Other physical chemistry in general  (CB01030T)

Reference (1)：

• Matsui ; Phys. Chem. Chem. Phys. 2012, 14, 4181-4187

Terms in the title (6)： 化学 ,  グループ ,  計算 ,  方法論 ,  依存性 ,  評価