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题名: Influence of an Unnatural Amino Acid Side Chain on the Conformational Dynamics of Peptides
作者: Han, Chen1;  Wang, Jianping1
关键词: computational chemistry ;  IR spectroscopy ;  molecular dynamics ;  unnatural amino acids ;  peptides
刊名: CHEMPHYSCHEM
发表日期: 2012-04-23
DOI: 10.1002/cphc.201100995
卷: 13, 期:6, 页:1522-1534
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
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.
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
语种: 英语
WOS记录号: WOS:000302867200026
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138000
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China

Recommended Citation:
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.
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