Determining the Informatics and Conceptual DFT Study of Pigments Derived from Carotenoids of Marine Origin

The goal of this study was to evaluate the behaviour of five density functionals, CAM-B3LYP, LC-HPBE, MN12SX, N12SX, and B97XD, when used in conjunction with the Def2TZVP basis set and the SMD solvation…

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 well as the chemical reactivity descriptors, using the…

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 long-range corrected range-separated hybrid (RSH) density functional associated…

About the Computational Prediction of the Maximum Absorption Wavelengths of Indigo in Different Solvents with the Minnesota Family of Density Functionals

The results of using the Minnesota family of density functionals (M05, M05-2X, M06, M06L, M06-2X, and M06-HF) for the calculation of the UV-Vis of the Indigo molecule in different polarity solvents using Time-Dependent…

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, which are amino acid-containing polypeptides. The Theory of…

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. They were estimated using the HOMO and LUMO…

A Short Update on Cheminformatics for Prompting the Process of Drug Design and Discovery

Cheminformatics is one of the newest topics in science, bringing cutting-edge state-of-the-art knowledge to the table. This paper provides an updated report on new publications in Cheminformatics and related topics that may be…