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
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- 作者：Elahe Astania ; Emran Heshmatib ; Chun-Jung Chenc ; Nasser L. Hadipoura ; hadipour@modares.ac.ir" class="auth_mail" title="E-mail the corresponding author ; Setareh Shekarsaraeia
- 关键词：Active site ; SULT2A1/DHEA ; HB interaction ; DFT ; EFG and CS tensors ; NBO analysis
- 刊名：Chemical Physics Letters
- 出版年：2016
- 出版时间：1 June 2016
- 年：2016
- 卷：653
- 期：Complete
- 页码：78-84
- 全文大小：1351 K
文摘
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An investigation of the density functional theory (DFT) was carried out to study the effects of the hydrogen bond (HB) interactions on 2H, 14N, and 17O electric field gradient (EFG) tensors in the active site of human dehydroepiandrosterone sulphotransferase (SULT2A1/DHEA).
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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.