Molecular dynamics simulations of conformation and chain length dependent terahertz spectra of alanine polypeptides
文献类型：期刊论文
| 作者 | Zhang, Mingkun ; Wei, Dongshan; Tang, Mingjie; Shi, Changcheng; Cui, Hong-liang; Du, Chunlei
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| 刊名 | MOLECULAR SIMULATION
 |
| 出版日期 | 2016-03-23 |
| 卷号 | 42期号:5页码:398-404 |
| 关键词 | terahertz spectra molecular dynamics alanine polypeptides chain length conformation hydrogen bond |
| ISSN号 | 0892-7022 |
| DOI | 10.1080/08927022.2015.1059429 |
| 通讯作者 | Wei, DS (reprint author), Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Chongqing Key Lab Multiscale Mfg Technol, Chongqing 400714, Peoples R China. |
| 英文摘要 | Terahertz absorption spectra of alanine polypeptides in water were simulated with classical molecular dynamics at 310K. Vibrational modes and oscillator strengths were calculated based on a quasi-harmonic approximation. Absorption spectra of Ala(n) (n=5, 15, 30) with different chain lengths and Ala(15) in coiled and helical conformations were studied in 10-40cm(-1) bandwidth. Simulation results indicated both the chain length and the conformation have significant influences on THz spectra of alanine polypeptides. With the increase of chain length, the average THz absorption intensity increases. Compared with the helical Ala(15) polypeptide, the THz spectra of coiled one shows stronger absorption peaks. These results were explained from different numbers of hydrogen bonds formed between polypeptides and the surrounding water molecules. |
| 资助项目 | National 973 Program of China[2015CB755401] ; National Natural Science Foundation of China[31400625] ; National Natural Science Foundation of China[21407145] ; Fundamental & Advanced Research Project of Chongqing, China[cstc2013jcyjC00001] ; Chinese Academy of Sciences |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000363669100005 |
| 出版者 | TAYLOR & FRANCIS LTD |
| 源URL | [http://119.78.100.138/handle/2HOD01W0/1988]  |
| 专题 | 太赫兹技术研究中心 微纳制造与系统集成研究中心 |
| 通讯作者 | Wei, Dongshan |
| 作者单位 | Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Chongqing Key Lab Multiscale Mfg Technol, Chongqing 400714, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Mingkun,Wei, Dongshan,Tang, Mingjie,et al. Molecular dynamics simulations of conformation and chain length dependent terahertz spectra of alanine polypeptides[J]. MOLECULAR SIMULATION,2016,42(5):398-404. |
| APA | Zhang, Mingkun,Wei, Dongshan,Tang, Mingjie,Shi, Changcheng,Cui, Hong-liang,&Du, Chunlei.(2016).Molecular dynamics simulations of conformation and chain length dependent terahertz spectra of alanine polypeptides.MOLECULAR SIMULATION,42(5),398-404. |
| MLA | Zhang, Mingkun,et al."Molecular dynamics simulations of conformation and chain length dependent terahertz spectra of alanine polypeptides".MOLECULAR SIMULATION 42.5(2016):398-404. |
入库方式： OAI收割
来源：重庆绿色智能技术研究院
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