Reflections on the Glycating Power of Simple Carbohydrates in the Maillard Reaction: The Conceptual DFT Viewpoint | Chapter 01 | Advances in Applied Science and Technology Vol. 4
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. The occurrences of nucleophilic addition involving nonenzymatic glycation, initiate protein glycation reaction involving a carbonyl group derived from reeducating sugars and free amino group forming a reversible Schiff base. Calculations of chemical reactivity descriptors are 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 fun...