Study of C=O•••H-N Hydrogen bond interactions in amyloid beta (Aβ): A DFT study of the electric field gradient and CS tensors and NBO analysis

被引：5
作者：
Karami, Leila [1 ]
Behzadi, Hadi [2 ]
Hadipour, Nasser L. [1 ]
Mousavi-Khoshdel, Morteza [3 ]
机构：
[1] Tarbiat Modares Univ, Dept Chem, Tehran, Iran
[2] Islamic Azad Univ, Tehran Med Branch, Tehran, Iran
[3] Shahed Univ, Dept Chem, Tehran, Iran
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2011年 / 965卷 / 01期
关键词：
Amyloid beta (A beta); C=O center dot center dot center dot H-N hydrogen bond; DFT; Chemical shielding tensors; Electric field gradient tensors; Natural bonding orbital (NBO) analysis; CHEMICAL SHIELDING TENSORS; O-17 NMR TENSORS; SOLID-STATE; ALPHA-GLYCYLGLYCINE; ALZHEIMERS-DISEASE; SHIFT TENSORS; AMINO-ACIDS; N-14; PEPTIDES; OXYGEN;
D O I：
10.1016/j.comptc.2011.01.038
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：
A systematic computational density functional theory (DFT) study was carried out in amyloid-beta (A beta) structure to investigate the hydrogen bonding interactions (HBs) effects on Chemical shielding (CS) and electric field gradient (EFG) tensors in site of hydrogen, oxygen, nitrogen and carbon nuclei. The results indicate that these tensors are more sensitive to the HB interactions in dimer model than those of trimer model. The calculated 15N and 13C in CS tensors in trimer model are in good agreement with experimental data. Natural bonding orbital analysis, NBO, indicate a reasonable correlation between 14N quadrupole coupling constant (C-Q) and strength of Fock matrix elements (F-ij). Moreover, the quantum chemical calculations indicated that the intermolecular the HB interactions play an essential role in variation of the relative orientation of CS and EFG tensors of nitrogen, hydrogen and oxygen nuclei in the molecular frame axes. Finally, 17O C-Q and eta(Q) show great dependency to backbone conformation, specifically dihedral angles psi (psi). (C) 2011 Elsevier B.V. All rights reserved.
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页码：137 / 145
页数：9
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