Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness

Johnson, Erin R.; Yang, Weitao; Davidson, Ernest R.

doi:10.1063/1.3497190

Cited by 14 publications

(2 citation statements)

References 45 publications

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“…Now, in all our calculations with crystals, and we made many, we never found an instance when the self-energy of the electron in the conduction band had any importance in Eq. (12). The valence band is usually made of the valence state of the anion, while the conduction band is usually a mixture of many atomic states, there included the valence state of the cation.…”

Section: Extended Systems: Band Gaps In Crystalsmentioning

confidence: 99%

Slater half-occupation technique revisited: the LDA-1/2 and GGA-1/2 approaches for atomic ionization energies and band gaps in semiconductors

2011

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The very old and successful density-functional technique of half-occupation is revisited [J. C. Slater, Adv. Quant. Chem. 6, 1 (1972)]. We use it together with the modern exchange-correlation approximations to calculate atomic ionization energies and band gaps in semiconductors [L. G. Ferreira et al., Phys. Rev. B 78, 125116 (2008)]. Here we enlarge the results of the previous paper, add to its understandability, and show when the technique might fail. Even in this latter circumstance, the calculated band gaps are far better than those of simple LDA or GGA. As before, the difference between the Kohn-Sham ground state one-particle eigenvalues and the half-occupation eigenvalues is simply interpreted as the self-energy (not self-interaction) of the particle excitation. In both cases, that of atomic ionization energies and semiconductor band gaps, the technique is proven to be very worthy, because not only the results can be very precise but the calculations are fast and very simple.

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Section: Extended Systems: Band Gaps In Crystalsmentioning

confidence: 99%

Slater half-occupation technique revisited: the LDA-1/2 and GGA-1/2 approaches for atomic ionization energies and band gaps in semiconductors

2011

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“…The electronic properties of the selected four hits were analyzed using DFT analysis. The chemical stability of the selected hits was studied by calculating the energy gap between the E HOMO and E LUMO ( Johnson et al, 2010 ). HOMO and LUMO orbitals play a key role in charge transfer between orbitals during a chemical reaction ( Ahmed et al, 2021 ).…”

Section: Resultsmentioning

confidence: 99%

Disruption of DYRK1A-induced hyperphosphorylation of amyloid-beta and tau protein in Alzheimer’s disease: An integrative molecular modeling approach

Shukla

Kumar²,

Kelvin³

et al. 2023

Front. Mol. Biosci.

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Alzheimer’s disease (AD) is a neurological disorder caused by the abnormal accumulation of hyperphosphorylated proteins. Dual-specificity tyrosine phosphorylation-regulated kinase 1A (DYRK1A) is a dual phosphorylation enzyme which phosphorylates the amyloid-β (Aβ) and neurofibrillary tangles (NFTs). A high throughput virtual screening approach was applied to screen a library of 98,071 compounds against DYRK1A using different programs including AutoDock Vina, Smina, and idock. Based on the binding affinities, we selected 330 compounds for absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis. Various pharmacokinetics parameters were predicted using the admetSAR server, and based on the pharmacokinetics results, 14 compounds were selected for cross-docking analysis using AutoDock. Cross-docking analysis revealed four compounds, namely, ZINC3843365 (−11.07 kcal/mol−1), ZINC2123081 (−10.93 kcal/mol−1), ZINC5220992 (−10.63 kcal/mol−1), and ZINC68569602 (−10.35 kcal/mol−1), which had the highest negative affinity scores compared to the 10 other molecules analyzed. Density functional theory (DFT) analysis was conducted for all the four top-ranked compounds. The molecular interaction stability of these four compounds with DYRK1A has been evaluated using molecular dynamics (MD) simulations on 100 nanoseconds followed by principal component analysis (PCA) and binding free energy calculations. The Gibbs free energy landscape analysis suggested the metastable state and folding pattern of selected docking complexes. Based on the present study outcome, we propose four antagonists, viz., ZINC3843365, ZINC2123081, ZINC5220992, and ZINC68569602 as potential inhibitors against DYRK1A and to reduce the amyloid-β and neurofibrillary tangle burden. These screened molecules can be further investigated using a number of in vitro and in vivo experiments.

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Computer-aided identification of lead compounds as Staphylococcal epidermidis FtsZ inhibitors using molecular docking, virtual screening, DFT analysis, and molecular dynamic simulation

Tripathy

Sahu

Azam³

et al. 2019

J Mol Model

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Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness

Cited by 14 publications

References 45 publications

Slater half-occupation technique revisited: the LDA-1/2 and GGA-1/2 approaches for atomic ionization energies and band gaps in semiconductors

Slater half-occupation technique revisited: the LDA-1/2 and GGA-1/2 approaches for atomic ionization energies and band gaps in semiconductors

Disruption of DYRK1A-induced hyperphosphorylation of amyloid-beta and tau protein in Alzheimer’s disease: An integrative molecular modeling approach

Computer-aided identification of lead compounds as Staphylococcal epidermidis FtsZ inhibitors using molecular docking, virtual screening, DFT analysis, and molecular dynamic simulation

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