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题名: Ultrafast Structural Dynamics of Biomolecules Examined by Multiple-Mode 2D IR Spectroscopy: Anharmonically Coupled Motions are in Harmony
作者: Wang, Jianping1;  Cai, Kaicong1, 2;  Ma, Xiaoyan1, 2
关键词: ab initio calculations ;  biomolecules ;  IR spectroscopy ;  molecular dynamics ;  quantum chemistry
刊名: CHEMPHYSCHEM
发表日期: 2009-09-09
DOI: 10.1002/cphc.200900301
卷: 10, 期:13, 页:2242-2250
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
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.
关键词[WOS]: 2-DIMENSIONAL INFRARED-SPECTROSCOPY ;  AMIDE-I ;  MOLECULAR-DYNAMICS ;  ECHO SPECTROSCOPY ;  PROTEIN DYNAMICS ;  HYDROGEN-BOND ;  FORCE-FIELD ;  PEPTIDES ;  SIMULATIONS ;  ISOTOPOMERS
语种: 英语
WOS记录号: WOS:000269979600014
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141399
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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