DFT application in conformational determination of cellobiose
文献类型：期刊论文
| 作者 | Yan, Shihai1; Yao, Lishan2 |
| 刊名 | CARBOHYDRATE RESEARCH
 |
| 出版日期 | 2015-03-02 |
| 卷号 | 404页码:117-123 |
| 关键词 | Cellobiose Chemical shift DFT Potential energy surface Dihedral angle |
| 英文摘要 | The potential energy of beta-cellobiose in water, as a function of the H1'C1'O'C4 (phi) and C1'O'C4H4 (psi) dihedral angles, is investigated using DFT methods and three energy minima (syn-phi/syn-psi, anti-phi/syn-psi, and syn-phi/anti-psi) are identified. It is found that the hydrogen bonding and the H...H repulsion are vital for the energy variation of cellobiose. The geometry structure varies significantly when cellobiose is surrounded by 52 water molecules. NMR chemical shift calculations suggest that the C4 (C1') chemical shifts (d) are sensitive to the conformational changes, with the values of 80.4 ppm (103.3 ppm) at syn-phi/syn-psi, 70.0 ppm (98.9 ppm) at anti-phi/syn-psi, and 75.6 ppm (95.3 ppm) at syn-phi/anti-psi. The chemical shifts detection of characteristic positions is helpful for the determination of conformations, especially for those with equivalent energies. The chemical shielding tensor analysis shows that for C1', the directions and amplitudes of two shielding components (sigma 22 and sigma 33) vary distinctly with phi and psi whereas for C4, sigma 33 of C4 remains unchanged, but sigma 22 varies by 13 (26) ppm from syn-phi/syn-psi to anti-phi/syn-psi (syn-phi/ anti-psi). The distinctive C4 and C1' chemical shifts at different conformations suggest that they can be useful in (phi,psi) dihedral angle determinations. (C) 2014 Elsevier Ltd. All rights reserved. |
| WOS标题词 | Science & Technology ; Life Sciences & Biomedicine ; Physical Sciences |
| 类目[WOS] | Biochemistry & Molecular Biology ; Chemistry, Applied ; Chemistry, Organic |
| 研究领域[WOS] | Biochemistry & Molecular Biology ; Chemistry |
| 关键词[WOS] | RESIDUAL DIPOLAR COUPLINGS ; ADAPTED ADMA APPROACH ; NMR CHEMICAL-SHIFTS ; AB-INITIO ; MOLECULAR-DYNAMICS ; CELLULOSE OLIGOMERS ; STEPWISE HYDRATION ; SHIELDING TENSORS ; PEPTIDES ; PROTEINS |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000349912000017 |
| 源URL | [http://ir.qibebt.ac.cn/handle/337004/6075]  |
| 专题 | 青岛生物能源与过程研究所_仿真模拟团队 |
| 作者单位 | 1.QAU, Coll Chem & Pharmaceut Sci, Qingdao 266109, Peoples R China 2.Chinese Acad Sci, Lab Biofuels, Inst Bioenergy & Bioproc Technol, Qingdao 266061, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yan, Shihai,Yao, Lishan. DFT application in conformational determination of cellobiose[J]. CARBOHYDRATE RESEARCH,2015,404:117-123. |
| APA | Yan, Shihai,&Yao, Lishan.(2015).DFT application in conformational determination of cellobiose.CARBOHYDRATE RESEARCH,404,117-123. |
| MLA | Yan, Shihai,et al."DFT application in conformational determination of cellobiose".CARBOHYDRATE RESEARCH 404(2015):117-123. |
入库方式： OAI收割
来源：青岛生物能源与过程研究所
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