期刊名称：Current Journal of Applied Science and Technology
印刷版ISSN：2457-1024
出版年度：2017
卷号：21
期号：1
页码：1-12
语种：English
出版社：Sciencedomain International
摘要：This study features an assessment of multiple density functionals in calculating the molecular structures and inherent properties in simple carbohydrates participating in nonenzymatic glycation involving amino acids and proteins in Maillard reactions. Calculations of chemical reactivity descriptors is attained in each molecular system using Conceptual DFT. A cross-sectional comparison of results obtained through ∆SCF procedure is attained to check for accuracy and validity of the density functional in “Koopmans in DFT" (KID) procedure. The Fukui function indices and condensed dual descriptor ∆f(r) are used to examine the active sites where nucleophilic and electrophilic attacks occur. The assessment identifies several relationships involving glycating power and reactivity descriptors. The latter are found capable for predicting glycating behavior in complex carbohydrates.
关键词：Computational chemistry;molecular modeling;carbohydrates;maillard reaction;conceptual DFT;chemical reactivity theory
