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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 Publication | CHEMICAL PHYSICS LETTERS
 |
| ISSN | 0009-2614 |
| Volume | 651Issue:-Pages:109—113 |
| Subtype | 期刊文献 |
| Abstract | 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. |
| Keyword | 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 |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:000377203300022 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.sinap.ac.cn/handle/331007/25667 |
| Collection | 中科院上海应用物理研究所2011-2018年 |
| Corresponding Author | 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. |
| 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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| Conformational flexi（1092KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | View Download | |
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