Theoretical Studies on the Electronic Structure Parameters and Reactive Activity of Neu5Gc and Neu5Ac under Food Processing Solvent Environment

Theoretical Studies on the Electronic Structure Parameters and Reactive Activity of Neu5Gc and Neu5Ac under Food Processing Solvent Environment

The animal product hazard factor N-glycolylneuraminic (Neu5Gc) and brain nutrient substance N-acetylneuraminic acid (Neu5Ac) were studied at the M062X/6-311 + G(d,p) geometry optimization level. We considered the electronic structure parameters with different solvents: (benzene ε = 2.27,...

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Bibliographic Details
Main Authors: Rui Chang, Bowen Yang, Qiu-Jin Zhu
Format: Article
Language:English
Published: MDPI AG 2019-01-01
Series:Molecules
Subjects:
sialic acid
density functional theory
activity index
independent gradient model
solvent effects
Online Access:http://www.mdpi.com/1420-3049/24/2/313

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