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题名: Molecular Dynamical Structures of Glycolaldehyde
作者: Cai Kai-Cong1;  Wang Jian-Ping1
关键词: Force field parameter ;  Molecular dynamics simulation ;  IR spectroscopy
刊名: ACTA PHYSICO-CHIMICA SINICA
发表日期: 2009-04-01
DOI: 10.3866/PKU.WHXB200904021
卷: 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
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.
关键词[WOS]: 2-DIMENSIONAL INFRARED-SPECTROSCOPY ;  MINIMIZATION ;  MECHANISM ;  SYSTEMS ;  ENERGY ;  TIME
语种: 英语
WOS记录号: WOS:000265197400013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141427
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, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China

Recommended Citation:
Cai Kai-Cong,Wang Jian-Ping. Molecular Dynamical Structures of Glycolaldehyde[J]. ACTA PHYSICO-CHIMICA SINICA,2009,25(4):677-683.
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