Study on the Computational Nutraceutics of a Citrus Flavonoid: An Approach Using Conceptual Density Functional Theory (CDFT)
The goal of this study is to evaluate the M06 density functional family for calculating the molecular structure and characteristics of the Naringin flavonoid, as...
Study on the Molecular Reactivity of the Dansylglycine in Water and Dioxane Estimated through Conceptual DFT
The structure, molecular properties, and chemical reactivity of the M8 intermediate melanoidin pigment in the presence of water and dioxane were computed using a fixed...
The Reactivity Sites of Amyloid β-Peptides Aβ40 and Aβ42 in Alzheimer’s Disease: Computational Prediction
Alzheimer's disease is a degenerative nervous system ailment caused by extracellular senile plaques. Extracellular senile plaques are usually made up of 40-42 residues of -peptides,...
Revisiting the Validation of the KID Methodology through CDFT Descriptors of Fluorescent DNA Staining Dyes
The calculation of numerous global descriptors originating from Conceptual DFT is used to verify the fulfilment of the "Koopmans' theorem in DFT" or KID technique....