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17441
In silico binding role of flavonoids as SARS-CoV-2 main protease (Mpro) inhibitors: A dataset of molecular docking simulation-based high-throughput virtual screening (HTVS)Mendeley...
Published 2025-04-01“…They were also studied for their binding properties, including binding interactions, binding orientation and binding energies.…”
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17442
Quantum Chemical Investigation on the Antioxidant Activity of Neutral and Anionic Forms of Juglone: Metal Chelation and Its Effect on Radical Scavenging Activity
Published 2017-01-01“…Based on the binding energies, Cu(II) ion showed the highest affinity for the ligands. …”
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17443
Machine Learning-Assisted Drug Repurposing Framework for Discovery of Aurora Kinase B Inhibitors
Published 2024-12-01“…The candidates demonstrated strong binding energies, key molecular interactions with critical residues (e.g., Phe88, Glu161), and stable MD trajectories, particularly saredutant, a neurokinin-2 (NK2) antagonist. …”
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17444
Thermodynamic evaluation of intermolecular interaction selectivity in separation of binary mixtures based on the activity coefficients at infinite dilution
Published 2025-03-01“…Excess thermodynamic properties at infinite dilution including excess enthalpies, Gibbs free energies and entropies were computed to further elucidate the interactions between the systems. …”
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17445
An Immunoinformatics Study to Predict Epitopes in the Envelope Protein of SARS-CoV-2
Published 2020-01-01“…The predicted HTL and CTL epitopes were docked with HLA alleles and binding energies were evaluated. The allergenicity of predicted epitopes was analyzed, the conservancy analysis was performed, and the population coverage was determined throughout the world. …”
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17446
Adsorption of Water Molecule in Graphene/MoS2 Heterostructure with Vacancy Defects in Mo Sites
Published 2022-01-01“…The calculated binding energies of HS used in this study agree with the reported work. …”
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17447
Effect of Hubbard U-corrections on the electronic and magnetic properties of 2D materials: a high-throughput study
Published 2025-01-01“…In contrast to the band gaps, the size of the magnetic moments shows only weak dependence on U. Both the exchange energies and magnetic anisotropy parameters are systematically reduced by the U correction. …”
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17448
Det er tid til handling: Graveskader truer forsyningssikkerheden og samfundets digitale nerve
Published 2025-01-01“…I 2016 fastslog Klima- Energi- og Forsyningsministeriet, at graveskader på underjordisk infrastruktur koster samfundet cirka 280 millioner kroner om året. …”
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17449
Światowy rynek nasion oleistych i produktów ich przerobu
Published 2018-03-01“…W XXI wieku światowa produkcja i zużycie nasion oleistych, olejów roślinnych i śrut oleistych dynamicznie wzrasta, w następstwie rosnącego w skali globalnej popytu na żywność i energię odnawialną, przy czym w układzie regionalnym tempo wzrostu jest zróżnicowane. …”
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17450
Opportunities for gas-phase science at short-wavelength free-electron lasers with undulator-based polarization control
Published 2025-01-01“…Free-electron lasers (FELs) are the world's most brilliant light sources with rapidly evolving technological capabilities in terms of ultrabright and ultrashort pulses over a large range of photon energies. Their revolutionary and innovative developments have opened new fields of science regarding nonlinear light-matter interaction, the investigation of ultrafast processes from specific observer sites, and approaches to imaging matter with atomic resolution. …”
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17451
Research of Dosimetry Parameters in Small Electron Beams
Published 2014-01-01“…In this study, dose distributions and outputs of circular fields with dimensions of 5 cm and smaller, for 6 and 9 MeV nominal energies from the Siemens ONCOR Linac, were measured and compared with data from a treatment planning system using the pencil beam algorithm in electron beam calculations. …”
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17452
Computer-aided approaches reveal trihydroxychroman and pyrazolone derivatives as potential inhibitors of SARS-CoV-2 virus main protease
Published 2021-09-01“…Interestingly, the top compounds showed favorable binding energies and binding patterns to the protease enzyme, forming interactions with several key residues. …”
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17453
Contribution to the non-destructive evaluation of bituminous mixes by electrical measurements
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17454
Random fields and up scaling, towards a more predictive probabilistic quantitative hydrogeology
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17455
Gemeinsam forschen für die Zukunft
Published 2021-12-01“…ist ein gemeinsames Projekt der ZBW — Leibniz-Informationszentrum Wirtschaft und der Joachim Herz Stiftung und steht seit 2015 unter der Schirmherrschaft des Bundesministeriums für Wirtschaft und Energie.…”
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17456
Collider imprint of vector-like leptons in light of anomalous magnetic moment and neutrino data
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17457
Impact of Aqueous Extract Artemisia Herba-Alba Leaves as a Green Inhibitor against Acid Activation of 2024 Aluminum Alloy
Published 2024-01-01“…Temperature studies show that the efficiency of the extract decreases with increasing temperature and that the corrosion activation energies increase in the presence of the extract. Liquid chromatography/high resolution mass spectrometry is used to identify the chemical constituents of the natural extract, and the most abundant phytochemicals for each subclass of metabolite are investigated using density functional theory (DFT) calculations. …”
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17458
Diaspora and postmodern fecundity
Published 2022-11-01“…Simultaneously, the antifoundational dismantling of epistemological hierarchies release long-repressed energies that create new flows and open up fresh possibilities. …”
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17459
Effect of Alloying Composition on Microstructure and Mechanical Properties of Ultranarrow Gap Welded Joints of U71Mn Rail Steel
Published 2021-01-01“…The impact absorbing energies were decreased as the alloying composition increased. …”
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17460
Development of Bright Fluorescent Poly(1-vinyl-2-pyrrolidone-co-acrylonitrile) and Its Polysalts with HCl and HNO3: Materials for Solid State Electrical Applications
Published 2019-01-01“…Ionic conductivities of the salts of the copolymer with hydrochloric acid and nitric acid were found to be 2.145×10−5 and 2.349×10−5 S cm −1, respectively, which are nearly 1000 times more than that of poly(1-vinyl-2-pyrrolidone-co-acrylonitrile). The activation energies for the copolymer and the polyelectrolytes were found to be 0.454, 0.6288, and 0.659 eV, respectively. …”
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