view:28479 Last Update: 2024-3-10
فارسی
English|
Elahe Astani, Emran Heshmati, Chun-Jung Chen, Nasser L. Hadipour, Setareh Shekarsaraei
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
بررسی اثرات پیوند هیدروژنی بر تانسورهای شیب میدان الکتریکی ناشی از اکسیژن، نیتروژن و هیدروژن موجود در جایگاه فعال دهیدرواپی اندسترون سولفو تراسفراز انسانی: مطالعه ای مبتنی بر نظریه تابعیت چگالی
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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). 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. |