ICCAS OpenIR
Ultrafast Structural Dynamics of Biomolecules Examined by Multiple-Mode 2D IR Spectroscopy: Anharmonically Coupled Motions are in Harmony
Wang, Jianping1; Cai, Kaicong1,2; Ma, Xiaoyan1,2
2009-09-09
Source PublicationCHEMPHYSCHEM
ISSN1439-4235
Volume10Issue:13Pages:2242-2250
AbstractQuantum 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.
KeywordAb Initio Calculations Biomolecules Ir Spectroscopy Molecular Dynamics Quantum Chemistry
DOI10.1002/cphc.200900301
Indexed BySCI
Language英语
WOS IDWOS:000269979600014
PublisherWILEY-V C H VERLAG GMBH
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/66856
Collection中国科学院化学研究所
Corresponding AuthorWang, Jianping
Affiliation1.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
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.
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