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Molecular Dynamical Structures of Glycolaldehyde
Cai Kai-Cong; Wang Jian-Ping
关键词Force Field Parameter Molecular Dynamics Simulation Ir Spectroscopy
刊名ACTA PHYSICO-CHIMICA SINICA
2009-04-01
DOI10.3866/PKU.WHXB200904021
25期:4页:677-683
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]2-DIMENSIONAL INFRARED-SPECTROSCOPY ; MINIMIZATION ; MECHANISM ; SYSTEMS ; ENERGY ; TIME
英文摘要From quantum chemical computations, two sets of molecular mechanics force fields based on peptides and aldehydes were developed for the simplest sugar-glycolaldehyde. Molecular dynamics simulations demonstrated that the structure of glycolaldehyde and the solvent water distribution can be better described by aldehyde-like parameters. Probabilities of normal mode frequencies and dipole derivatives were obtained by instantaneous normal mode analysis. This is thus a new way to predict the parameters of femtosecond broadband two-dimensional infrared spectroscopy for biomolecules by combining quantum mechanics calculation and molecular dynamics simulation.
语种英语
WOS记录号WOS:000265197400013
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被引频次:1[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141427
专题中国科学院大连化学物理研究所
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
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Cai Kai-Cong,Wang Jian-Ping. Molecular Dynamical Structures of Glycolaldehyde[J]. ACTA PHYSICO-CHIMICA SINICA,2009,25(4):677-683.
APA Cai Kai-Cong,&Wang Jian-Ping.(2009).Molecular Dynamical Structures of Glycolaldehyde.ACTA PHYSICO-CHIMICA SINICA,25(4),677-683.
MLA Cai Kai-Cong,et al."Molecular Dynamical Structures of Glycolaldehyde".ACTA PHYSICO-CHIMICA SINICA 25.4(2009):677-683.
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