A study of hydrogen bond effects on the oxygen, nitrogen, and hydrogen electric field gradient tensors in the active site of human dehydroepiandrosterone sulphotransferase: A density-functional theory based treatment

被引：4

作者：

Astani, Elahe ^{[1
]}

Heshmati, Emran ^{[2
]}

Chen, Chun-Jung ^{[3
]}

Hadipour, Nasser L. ^{[1
]}

Shekarsaraei, Setareh ^{[1
]}

机构：

[1] Tarbiat Modares Univ, Fac Sci, Dept Chem, Tehran 14115175, Iran

[2] Zanjan Univ, Fac Sci, Dept Biol, Zanjan, Iran

[3] Natl Synchrotron Radiat Res Ctr, Sci Res Div, Life Sci Grp, Taipei, Taiwan

来源：

CHEMICAL PHYSICS LETTERS | 2016年 / 653卷

关键词：

Active site; SULT2A1/DHEA; HB interaction; DFT; EFG and CS tensors; NBO analysis; CHEMICAL SHIELDING TENSORS; N-H; NONCOVALENT INTERACTIONS; THERMOCHEMICAL KINETICS; CRYSTALLINE-STRUCTURE; DFT CALCULATIONS; NQR PARAMETERS; O-17; N-14; ACETAMIDE;

D O I：

10.1016/j.cplett.2016.04.001

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An investigation of the density functional theory (DFT) was carried out to study the effects of the hydrogen bond (HB) interactions on H-2, N-14, and O-17 electric field gradient (EFG) tensors in the active site of human dehydroepiandrosterone sulphotransferase (SULT2A1/DHEA). Natural Bonding Orbital (NBO) analysis was also performed on this active site. The results revealed that the magnitude of the quadrupole coupling constant (QCC) change at each nucleus directly depends on its contribution amount to the HB interaction. (C) 2016 Published by Elsevier B.V.

引用

页码：78 / 84

页数：7

共 29 条

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