Temperature-Dependence of the Amide-I Frequency Map for Peptides Proteins
文献类型：期刊论文
| 作者 | Han, Chen; Wang, Jian-ping |
| 刊名 | chinese journal of chemical physics
 |
| 出版日期 | 2011-10-01 |
| 卷号 | 24期号:5页码:529-537 |
| 关键词 | Amide-I Frequency map Infrared spectrum Molecular dynamics simulation |
| 英文摘要 | in our recent work [phys. chem. chem. phys. 11, 9149 (2009)], a molecular-mechanics force field-based amide-i vibration frequency map (mm-map) for peptides and proteins was constructed. in this work, the temperature dependence of the mm-map is examined based on high-temperature molecular dynamics simulations and infrared (ir) experiments. it is shown that the 298-k map works for up to 500-k molecular dynamics trajectories, which reasonably reproduces the 88 degrees c experimental ir results. linear ir, spectra are also simulated for two tripeptides containing natural and unnatural amino acid residues, and the results are in reasonable agreement with experiment. the results suggest the mm-map can be used to obtain the temperature-dependent amide-i local mode frequencies and their distributions for peptide oligomers, which is useful in particular for understanding the ir signatures of the thermally unfolded species. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 研究领域[WOS] | physics |
| 关键词[WOS] | 2-dimensional infrared-spectroscopy ; molecular-dynamics simulation ; n-methylacetamide ; liquid water ; band ; intensity ; solvation ; mechanics ; spectra ; models |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000297139200005 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142457]  |
| 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, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Han, Chen,Wang, Jian-ping. Temperature-Dependence of the Amide-I Frequency Map for Peptides Proteins[J]. chinese journal of chemical physics,2011,24(5):529-537. |
| APA | Han, Chen,&Wang, Jian-ping.(2011).Temperature-Dependence of the Amide-I Frequency Map for Peptides Proteins.chinese journal of chemical physics,24(5),529-537. |
| MLA | Han, Chen,et al."Temperature-Dependence of the Amide-I Frequency Map for Peptides Proteins".chinese journal of chemical physics 24.5(2011):529-537. |
入库方式： OAI收割
来源：大连化学物理研究所
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