ICCAS OpenIR
Structurally Sensitive Anharmonic C-alpha-D Stretch Vibration in Deuterated Peptides
Wang, Jianping
2009-02-19
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
ISSN1520-6106
Volume113Issue:7Pages:1813-1816
AbstractIn the present study, vibrational properties of the C-alpha-D stretching mode in deuterated alanine dipeptide are examined by ab initio normal-mode calculations. A backbone conformational scan reveals a quite similar structural sensitivity of the harmonic and anharmonic vibration frequencies for both the fundamental and overtone transitions. The distributions of the frequencies are found to be linearly anticorrelated with that of the C-alpha-D bond length, with the latter being found to be also structurally sensitive. Theory predicts that, as determined by the quantum mechanical anharmonic force field, the highly anharmonic (with a mean diagonal anharmonicity of 48.0 cm(-1)) and yet highly localized C-alpha-D stretching mode shall be potentially useful in probing peptide local structures and dynamics.
DOI10.1021/jp8109989
Indexed BySCI
Language英语
WOS IDWOS:000263299400003
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:6[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/66318
Collection中国科学院化学研究所
Corresponding AuthorWang, Jianping
AffiliationChinese Acad Sci, Inst Chem, Mol React Dynam Lab, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Wang, Jianping. Structurally Sensitive Anharmonic C-alpha-D Stretch Vibration in Deuterated Peptides[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2009,113(7):1813-1816.
APA Wang, Jianping.(2009).Structurally Sensitive Anharmonic C-alpha-D Stretch Vibration in Deuterated Peptides.JOURNAL OF PHYSICAL CHEMISTRY B,113(7),1813-1816.
MLA Wang, Jianping."Structurally Sensitive Anharmonic C-alpha-D Stretch Vibration in Deuterated Peptides".JOURNAL OF PHYSICAL CHEMISTRY B 113.7(2009):1813-1816.
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