Thermodynamic and reactivity descriptors Studies on the interaction of Flutamide anticancer drug with nucleobases: A computational view [PDF]
Chemical Review and Letters, 2021 < p>In this work, the interaction between Flutamide (FLU) anticancer drug with nucleobases such as cytosine, thymine, uracil, and adenine was studied by density functional theory (DFT) methods from a thermodynamic point of view. The Gibbs free energy (ΔG)
Maedeh Kamel, Kamal Mohammadifard
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Theoretical study of chemical reactivity descriptors of some repurposed drugs for COVID-19
MRS Advances, 2023 This study focuses on computational studies of chemical reactivity descriptors of some proposed drugs for COVID-19. Density functional theory calculations were used to optimize the structure and investigate the frontier orbitals and the chemical ...
R. Morad, M. Akbari, M. Maaza
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Journal of Chemistry, 2018 This study evaluated a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set alongside the SMD solvation model for the computation of the structure, molecular properties, and chemical reactivity
Juan Frau, Daniel Glossman-Mitnik
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A generalized operational formula based on total electronic densities to obtain 3D pictures of the dual descriptor to reveal nucleophilic and electrophilic sites accurately on closed-shell molecules [PDF]
, 2016 Indexación: Wiley Online Library. Online Version of Record published before inclusion in an issue http://onlinelibrary.wiley.com/doi/10.1002/jcc.24453/fullBy means of the conceptual density functional theory, the so-called dual descriptor (DD) has been ...
Martínez-Araya, Jorge I.
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Ozone exchange within and above an irrigated Californian orchard [PDF]
, 2020 In this study, the canopy effects on the vertical ozone exchange within and above Californian orchard are investigated. We examined the comprehensive dataset obtained from the Canopy Horizontal Array Turbulence Study (CHATS).
Brown, J. S. +7 more
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Folds and Buckles at the Nanoscale: Experimental and Theoretical Investigation of the Bending Properties of Graphene Membranes [PDF]
, 2013 The elastic properties of graphene crystals have been extensively investigated, revealing unique properties in the linear and nonlinear regimes, when the membranes are under either stretching or bending loading conditions. Nevertheless less knowledge has
CADELANO, EMILIANO +5 more
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Reactivity Boundaries to Separate the Fate of a Chemical Reaction Associated with Multiple Saddles [PDF]
, 2013 Reactivity boundaries that divide the origin and destination of trajectories are crucial of importance to reveal the mechanism of reactions, which was recently found to exist robustly even at high energies for index-one saddles [Phys. Rev. Lett.
Kawai, Shinnosuke +4 more
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International Journal of Molecular Sciences, 2020 In this work, three computational methods (Hatree-Fock (HF), Møller–Plesset 2 (MP2), and Density Functional Theory (DFT)) using a variety of basis sets are used to determine the atomic and molecular properties of dihydrothiouracil-based ...
Mohamed Elsayed Elshakre +3 more
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Theoretical Reactivity Study of Indol-4-Ones and Their Correlation with Antifungal Activity
Molecules, 2017 Chemical reactivity descriptors of indol-4-ones obtained via density functional theory (DFT) and hard–soft acid–base (HSAB) principle were calculated to prove their contribution in antifungal activity [...]
María de los Ángeles Zermeño-Macías +4 more
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Theory of diffusion-influenced reactions in complex geometries
, 2015 Chemical reactions involving diffusion of reactants and subsequent chemical fixation steps are generally termed "diffusion-influenced" (DI). Virtually all biochemical processes in living media can be counted among them, together with those occurring in ...
Fanelli, Duccio +2 more
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