NDLI: Explore the reaction mechanism of the Maillard reaction: a density functional theory study

Content Provider	Springer Nature Link
Author	Ren, Ge Rui Zhao, Li Jiang Sun, Qiang Xie, Hu Jun Lei, Qun Fang Fang, Wen Jun
Copyright Year	2015
Abstract	The mechanism of Maillard reaction has been investigated by means of density functional theory calculations in the gaseous phase and aqueous solution. The Maillard reaction is a cascade of consecutive and parallel reaction. In the present model system study, glucose and glycine were taken as the initial reactants. On the basis of previous experimental results, the mechanisms of Maillard reaction have been proposed, and the possibility for the formation of different compounds have been evaluated through calculating the relative energy changes for different steps of reaction under different pH conditions. Our calculations reveal that the TS3 in Amadori rearrangement reaction is the rate-determining step of Maillard reaction with the activation barriers of about 66.7 and 68.8 kcal mol-1 in the gaseous phase and aqueous solution, respectively. The calculation results are in good agreement with previous studies and could provide insights into the reaction mechanism of Maillard reaction, since experimental evaluation of the role of intermediates in the Maillard reaction is quite complicated.
Starting Page	1
Ending Page	17
Page Count	17
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	21
Issue Number	5
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2015-05-02
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Amadori rearrangement DFT calculations Maillard reaction Reaction mechanism Strecker degradation Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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