ICCAS OpenIR
Molecular Dynamical Structures of Glycolaldehyde
Cai Kai-Cong; Wang Jian-Ping
2009-04-01
Source PublicationACTA PHYSICO-CHIMICA SINICA
ISSN1000-6818
Volume25Issue:4Pages:677-683
AbstractFrom 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.
KeywordForce Field Parameter Molecular Dynamics Simulation Ir Spectroscopy
DOI10.3866/PKU.WHXB200904021
Indexed BySCI
Language英语
WOS IDWOS:000265197400013
PublisherPEKING UNIV PRESS
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/67096
Collection中国科学院化学研究所
Corresponding AuthorWang Jian-Ping
AffiliationChinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
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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