Molecular mechanics force field-based map for peptide amide-I mode in solution and its application to alanine di- and tripeptides
文献类型：期刊论文
| 作者 | Cai, Kaicong; Han, Chen; Wang, Jianping |
| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| 出版日期 | 2009 |
| 卷号 | 11期号:40页码:9149-9159 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/b910269h |
| 英文摘要 | A molecular mechanics (MM) force field-based empirical electrostatic potential map (MM map) for amide-I vibrations is developed with the aim of seeking a quick and reasonable approach to computing local mode parameters and their distributions in solution phase. Using N-methylacetamide (NMA) as a model compound, the instantaneous amide-I normal-mode parameters (transition frequency and dipole) obtained at the level of MM force fields are converted to solution phase values by a four-site potential scheme, but without the need for quantum mechanical frequency computations of solute-solvent clusters as are required in constructing ab initio-based electrostatic potential or field maps. The linear IR line shape of the amide-I mode in NMA obtained from the frequency-time correlation function on the basis of the MM map are found to be comparable to those from the ab initio-based maps. Our results show that the amide-I local mode parameters are largely determined by the solvated peptide structure rather than by explicit solvent molecules, suggesting an inherent local structure sensitivity of the amide-I mode in solvated peptides. Applications to alanine di- and tripeptides are satisfactorily demonstrated, showing its usefulness as an alternative approach in providing vibrational parameters for the simulation of linear IR and 2D IR spectra of the amide-I modes in polypeptides. |
| 语种 | 英语 |
| WOS记录号 | WOS:000270698900021 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/68217]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Wang, Jianping |
| 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 | Cai, Kaicong,Han, Chen,Wang, Jianping. Molecular mechanics force field-based map for peptide amide-I mode in solution and its application to alanine di- and tripeptides[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2009,11(40):9149-9159. |
| APA | Cai, Kaicong,Han, Chen,&Wang, Jianping.(2009).Molecular mechanics force field-based map for peptide amide-I mode in solution and its application to alanine di- and tripeptides.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,11(40),9149-9159. |
| MLA | Cai, Kaicong,et al."Molecular mechanics force field-based map for peptide amide-I mode in solution and its application to alanine di- and tripeptides".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 11.40(2009):9149-9159. |
入库方式： OAI收割
来源：化学研究所
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