Modeling the temperature-dependent peptide vibrational spectra based on implicit-solvent model and enhance sampling technique
文献类型：期刊论文
| 作者 | Wu, Tianmin2; Wang, Tianjun1; Chen, Xian1; Fang, Bin1; Zhang, Ruiting1; Zhuang, Wei1 |
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2016 |
| 卷号 | 25期号:1 |
| 关键词 | Peptide Two-dimensional Infrared Spectra (2dir) Folding Landscape Implicit Solvent Model |
| ISSN号 | 1674-1056 |
| DOI | 10.1088/1674-1056/25/1/018201 |
| 文献子类 | Review |
| 英文摘要 | We herein review our studies on simulating the thermal unfolding Fourier transform infrared and two-dimensional infrared spectra of peptides. The peptide-water configuration ensembles, required forspectrum modeling, aregenerated at a series of temperatures using the GB(OBC) implicit solvent model and the integrated tempering sampling technique. The fluctuating vibrational Hamiltonians of the amide I vibrational band are constructed using the Frenkel exciton model. The signals are calculated using nonlinear exciton propagation. The simulated spectral features such as the intensity and ellipticity are consistent with the experimental observations. Comparing the signals for two beta-hairpin polypeptides with similar structures suggests that this technique is sensitive to peptide folding landscapes. |
| WOS关键词 | AMIDE-I MODES ; 2-DIMENSIONAL INFRARED-SPECTROSCOPY ; PROTEIN-FOLDING PROBLEM ; BETA-SHEET ; GLYCINE DIPEPTIDE ; N-METHYLACETAMIDE ; SIMULATION ; DYNAMICS ; CONFORMATION ; POLYPEPTIDES |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000368455100080 |
| 出版者 | IOP PUBLISHING LTD |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/171428]  |
| 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 |
| 通讯作者 | Zhuang, Wei |
| 作者单位 | 1.Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Univ Sci & Technol China, Dept Chem Phys, Hefei 230026, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wu, Tianmin,Wang, Tianjun,Chen, Xian,et al. Modeling the temperature-dependent peptide vibrational spectra based on implicit-solvent model and enhance sampling technique[J]. CHINESE PHYSICS B,2016,25(1). |
| APA | Wu, Tianmin,Wang, Tianjun,Chen, Xian,Fang, Bin,Zhang, Ruiting,&Zhuang, Wei.(2016).Modeling the temperature-dependent peptide vibrational spectra based on implicit-solvent model and enhance sampling technique.CHINESE PHYSICS B,25(1). |
| MLA | Wu, Tianmin,et al."Modeling the temperature-dependent peptide vibrational spectra based on implicit-solvent model and enhance sampling technique".CHINESE PHYSICS B 25.1(2016). |
入库方式： OAI收割
来源：大连化学物理研究所
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