Conformational flexibility of PPII-helix: A density functional theory study

doi:10.1016/j.cplett.2016.03.032

CAS OpenIR > 中科院上海应用物理研究所2011-2018年

	Conformational flexibility of PPII-helix: A density functional theory study
	Guo, P; Lei, XL; Gao, Y; Gao, Y (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China.; Gao, Y (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China.
	2016
发表期刊	CHEMICAL PHYSICS LETTERS
ISSN	0009-2614
卷号	651 期号:-页码:109—113
文章类型	期刊文献
摘要	Poly-proline fragments form the distinctive PPII-helix in a high percentage in proteins and peptides, which plays an important role in signal transduction and protein complex assembly. But why and how this helical structure works is still unknown. In this work, we applied the density functional calculations to investigate the different preferences of prolines on C-gamma-endo and C-gamma-exo conformers, in which non covalent interactions play important roles. As a result, C-gamma-exo conformers are favored for short-oligomers with stronger n -> pi* interaction formed by the backbone, while C gamma-endo conformers are favored for longer oligomers with stronger dipole interactions between side groups. (C) 2016 Elsevier B.V. All rights reserved.
关键词	Polyproline-ii Helix Molecular-dynamics Simulations Raman Optical-activity Protein-structure Carbonyl Groups Hydrogen-bonds Alpha-helices Proline Stability Peptides
DOI	10.1016/j.cplett.2016.03.032
收录类别	SCI
语种	英语
WOS记录号	WOS:000377203300022
引用统计
文献类型	期刊论文
条目标识符	http://ir.sinap.ac.cn/handle/331007/25667
专题	中科院上海应用物理研究所2011-2018年
通讯作者	Gao, Y (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China.; Gao, Y (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China.
推荐引用方式 GB/T 7714	Guo, P,Lei, XL,Gao, Y,et al. Conformational flexibility of PPII-helix: A density functional theory study[J]. CHEMICAL PHYSICS LETTERS,2016,651(-):109—113.
APA	Guo, P,Lei, XL,Gao, Y,Gao, Y ,&Gao, Y .(2016).Conformational flexibility of PPII-helix: A density functional theory study.CHEMICAL PHYSICS LETTERS,651(-),109—113.
MLA	Guo, P,et al."Conformational flexibility of PPII-helix: A density functional theory study".CHEMICAL PHYSICS LETTERS 651.-(2016):109—113.

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