Ultrafast Structural Dynamics of Biomolecules Examined by Multiple-Mode 2D IR Spectroscopy: Anharmonically Coupled Motions are in Harmony
文献类型：期刊论文
| 作者 | Wang, Jianping1; Cai, Kaicong1,2; Ma, Xiaoyan1,2 |
| 刊名 | chemphyschem
 |
| 出版日期 | 2009-09-09 |
| 卷号 | 10期号:13页码:2242-2250 |
| 关键词 | ab initio calculations biomolecules IR spectroscopy molecular dynamics quantum chemistry |
| 英文摘要 | quantum chemical computations, molecular dynamics simulations, and linear and nonlinear infrared spectral simulations are carried out for four representative biomolecules: cellobiose, alanine tripeptide, l-alpha-glycerylphosphorylethanolamine, and the dna base monomer guanine. anharmonic transition frequencies and anharmonicities for the molecules in vacuum are evaluated. instantaneous normal-mode analysis is performed and the vibrational frequency distribution correlations are examined for the molecules solvated in tip3p water. many local and regional motions of the biomolecules are predicted to be anharmonically coupled and their vibrational frequencies are predicted to be largely correlated. these coupled and correlated vibrational motions can be easily visualized by cross peaks in the femtosecond broadband two-dimensional infrared (2d ir) spectra, which are simulated using time-domain third-order nonlinear response functions. a network of distinctive spectral profiles of the 2d ir cross peaks, including peak orientations and positive and negative signal patterns, are shown to be intimately connected with the couplings and correlations. the results show that the vibrational couplings and correlations, driven by solvent interactions and also by intrinsic vibrational interactions, are vibrational mode dependent and thus chemical group dependent, and form the structural and dynamical basis of the anharmonic vibrators that are ubiquitous in biomolecules. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; physics |
| 关键词[WOS] | 2-dimensional infrared-spectroscopy ; amide-i ; molecular-dynamics ; echo spectroscopy ; protein dynamics ; hydrogen-bond ; force-field ; peptides ; simulations ; isotopomers |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000269979600014 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141399]  |
| 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 | 1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Jianping,Cai, Kaicong,Ma, Xiaoyan. Ultrafast Structural Dynamics of Biomolecules Examined by Multiple-Mode 2D IR Spectroscopy: Anharmonically Coupled Motions are in Harmony[J]. chemphyschem,2009,10(13):2242-2250. |
| APA | Wang, Jianping,Cai, Kaicong,&Ma, Xiaoyan.(2009).Ultrafast Structural Dynamics of Biomolecules Examined by Multiple-Mode 2D IR Spectroscopy: Anharmonically Coupled Motions are in Harmony.chemphyschem,10(13),2242-2250. |
| MLA | Wang, Jianping,et al."Ultrafast Structural Dynamics of Biomolecules Examined by Multiple-Mode 2D IR Spectroscopy: Anharmonically Coupled Motions are in Harmony".chemphyschem 10.13(2009):2242-2250. |
入库方式： OAI收割
来源：大连化学物理研究所
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