Influence of an Unnatural Amino Acid Side Chain on the Conformational Dynamics of Peptides
文献类型：期刊论文
| 作者 | Han, Chen; Wang, Jianping |
| 刊名 | chemphyschem
 |
| 出版日期 | 2012-04-23 |
| 卷号 | 13期号:6页码:1522-1534 |
| 关键词 | computational chemistry IR spectroscopy molecular dynamics unnatural amino acids peptides |
| 英文摘要 | in this work, a non-natural amino acid, h-propargylglycine-oh (pra), is chosen to examine the side-chain effect on the backbone conformation of small peptides. the conformations of two synthesized pra-containing tripeptides, ac-pra-pra-nh2 (pptp) and ac-pra-ala-nh2 (patp), are examined by infrared (ir) spectroscopy in combination with molecular dynamics (md) simulations and quantum chemical computations. by analyzing the joint distributions of backbone torsional angles, several significant conformations can be identified for the two tripeptides solvated in d2o. at room temperature, 44?% of pptp exists in the a-a conformation and 33?% of patp exists in the a-polyproline-ii conformation. larger structural inhomogeneity is seen in both cases by md simulations at elevated temperatures. thus even a small side chain, such as the propargyl group can significantly alter the peptide backbone conformations. the results suggest that there is no overwhelming conformational propensity of the pra residue in short peptides. ir spectra simulated in the amide-i region using two different methods, reasonably reproduce the experimental ir spectra and their temperature dependence. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; physics |
| 关键词[WOS] | 2-dimensional infrared-spectroscopy ; amide-i modes ; vibrational spectroscopy ; molecular-dynamics ; secondary structure ; globular-proteins ; liquid water ; alpha-helix ; 3-dimensional structure ; alanine dipeptide |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000302867200026 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/138000]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Han, Chen,Wang, Jianping. Influence of an Unnatural Amino Acid Side Chain on the Conformational Dynamics of Peptides[J]. chemphyschem,2012,13(6):1522-1534. |
| APA | Han, Chen,&Wang, Jianping.(2012).Influence of an Unnatural Amino Acid Side Chain on the Conformational Dynamics of Peptides.chemphyschem,13(6),1522-1534. |
| MLA | Han, Chen,et al."Influence of an Unnatural Amino Acid Side Chain on the Conformational Dynamics of Peptides".chemphyschem 13.6(2012):1522-1534. |
入库方式： OAI收割
来源：大连化学物理研究所
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