DFT application in conformational determination of cellobiose

doi:10.1016/j.carres.2014.12.006

QIBEBT-IR > 蛋白质设计研究组

	DFT application in conformational determination of cellobiose
	Yan, Shihai 1; Yao, Lishan 2
	2015-03-02
发表期刊	CARBOHYDRATE RESEARCH
卷号	404 页码:117-123
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.
文章类型	Article
关键词	Cellobiose Chemical Shift Dft Potential Energy Surface Dihedral Angle
WOS标题词	Science & Technology ; Life Sciences & Biomedicine ; Physical Sciences
DOI	10.1016/j.carres.2014.12.006
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研究方向	Biochemistry & Molecular Biology ; Chemistry
WOS类目	Biochemistry & Molecular Biology ; Chemistry, Applied ; Chemistry, Organic
WOS记录号	WOS:000349912000017
引用统计
文献类型	期刊论文
条目标识符	http://ir.qibebt.ac.cn/handle/337004/6075
专题	蛋白质设计研究组
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.

条目包含的文件		下载所有文件
文件名称/大小	文献类型	版本类型	开放类型	使用许可
DFT application in c（2188KB）	期刊论文	作者接受稿	开放获取	CC BY-NC-SA	浏览下载