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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
Source PublicationCHEMICAL PHYSICS LETTERS
ISSN0009-2614
Volume651Issue:-Pages:109—113
Subtype期刊文献
AbstractPoly-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.
KeywordPolyproline-ii Helix Molecular-dynamics Simulations Raman Optical-activity Protein-structure Carbonyl Groups Hydrogen-bonds Alpha-helices Proline Stability Peptides
DOI10.1016/j.cplett.2016.03.032
Indexed BySCI
Language英语
WOS IDWOS:000377203300022
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/25667
Collection中科院上海应用物理研究所2011-2018年
Corresponding AuthorGao, 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.
Recommended Citation
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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