BP International: Conceptual DFT

Showing posts with label Conceptual DFT. Show all posts

Sunday, 12 September 2021

Determining the Informatics and Conceptual DFT Study of Pigments Derived from Carotenoids of Marine Origin | Chapter 11 | New Innovations in Chemistry and Biochemistry Vol. 1

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 model to calculate the molecular properties, chemical reactivities, and solubilities of some pigments derived from Astaxanthin, -Cryptoxanthin, Fucoxant (hexane, methanol, ethanol and water). Concep- tual Density Functional Theory was used to calculate all of the chemical reactivity characteristics for the systems (CDFT). Finally, the prospective bioavailability and druggability of the marine carotenoid pigments, as well as the bioactivity scores, were predicted using several methods already reported in the literature and previously verified during the research of other natural products originating from marine sources.

Author (S) Details

Norma Flores-Holguin
Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energia, Centro de Investigacion en Materiales Avanzados, Chihuahua, Chih 31136, Mexico.

Juan Frau
Departament de Quimica, Facultad de Ciencias, Universitat de les Illes Balears, Palma de Mallorca, E-07122, Spain.

Daniel Glossman-Mitnik
Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energia, Centro de Investigacion en Materiales Avanzados, Chihuahua, Chih 31136, Mexico.

View Book :- https://stm.bookpi.org/NICB-V1/article/view/3354

Study on the Computational Nutraceutics of a Citrus Flavonoid: An Approach Using Conceptual Density Functional Theory (CDFT) | Chapter 10 | New Innovations in Chemistry and Biochemistry Vol. 1

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 Conceptual DFT (CDFT) technique. Using the Fukui function indices and the dual descriptor f(2), the active sites for nucleophilic and electrophilic assaults have been found (r). As a last verification of the validity of the previous technique, the descriptors produced using vertical energy values were compared to those derived using the Koopmans' theorem approximation.

Study on the Molecular Reactivity of the Dansylglycine in Water and Dioxane Estimated through Conceptual DFT | Chapter 9 | New Innovations in Chemistry and Biochemistry Vol. 1

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 with the Def2TZVP basis set and the SMD solvation model. The electrophilic and nucleophilic Parr functions, Fukui function indices, and condensed Dual Descriptor, which are chemical reactivity descrip- tors derived from Conceptual Density Functional Theory, are used to link the active sites relevant to radical, nucleophilic, and electrophilic assaults. The results of this study back up previous findings that the MN12SX density functional is the best at predicting the chemical reactivity of this molecule in both solvents.

Monday, 16 August 2021

The Reactivity Sites of Amyloid -Peptides A40 and A42 in Alzheimer's Disease: Computational Prediction | Chapter 6 | Challenges and Advances in Chemical Science Vol. 2

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 Chemical Reactivity, MEDT (Molecular Electron Density Theory), and Conceptual DFT were used to find descriptors that allowed QM:MM calculations with the ONIOM methodology to predict the sites of reactivity of the Alzheimer amyloid β-peptides Aβ40 and Aβ42.

Author (S) Details

Juan Frau
Departament de Química, Universitat de les Illes Balears, 07122 Palma de Mallorca, Spain.

Daniel Glossman-Mitnik
Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Laboratorio Virtual Nanocosmos, Chihuahua, Chih 31136, Mexico.

View Book :- https://stm.bookpi.org/CACS-V2/article/view/2655

Revisiting the Validation of the KID Methodology through CDFT Descriptors of Fluorescent DNA Staining Dyes | Chapter 5 | Challenges and Advances in Chemical Science Vol.

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 frontier orbitals, as well as a (triangle)SCF technique. Three fluorescent DNA staining dyes, Hoechst 33258, Hoechst 33342, and Hoechst 34580, were investigated as part of the latest Minnesota family of density functionals. A set of descriptors has been established based on the acquired Conceptual DFT indices in order to determine the accuracy of each model chemical used in the verification of the given theorem. It is demonstrated that only range-separated hybrids (RSH) density functionals are suitable for this purpose, whereas local density functionals are useless.

Author (S) Details

Daniel Glossman-Mitnik
Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energ´?a, Centro de Investigacion en Materiales Avanzados, Chihuahua, Chih 31136, Mexico.

View Book :- https://stm.bookpi.org/CACS-V2/article/view/2654