Works matching IS 16102940 AND DT 2022 AND VI 28 AND IP 4
Results: 34
Adsorption of water on C sites vacancy defected graphene/h-BN: First-principles study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05101-2
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Excitation of neutral red dye in aqueous media: comparative theoretical analysis of neutral and cationic forms.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05098-8
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Design of novel benzimidazole derivatives as potential α-amylase inhibitors using QSAR, pharmacokinetics, molecular docking, and molecular dynamics simulation studies.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05097-9
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Investigation of the structural dynamics of a knotted protein and its unknotted analog using molecular dynamics.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05094-y
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In silico evidence for prednisone and progesterone efficacy in recurrent implantation failure treatment.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05093-z
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A DFT study on the reaction mechanisms of the oxidation of ethylene mediated by technetium and manganese oxo complexes.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05092-0
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Ab initio study of hydrated cesium iodide dimer (CsI)<sub>2</sub><sup>−/0</sup>(H<sub>2</sub>O<sub>)0–6</sub> and the cation size effect on (MI)<sub>2</sub><sup>−/0</sup>(H<sub>2</sub>O)<sub>0–6</sub> (M = Li, Na, K, Cs)
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05091-1
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First-principles study on electronic and optical properties of single-walled carbon nanotube under an external electric field.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05090-2
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DFT analysis of valproic acid adsorption onto Al<sub>12</sub>/B<sub>12</sub>-N<sub>12</sub>/P<sub>12</sub> nanocages with solvent effects.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05088-w
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Donor functionalized perylene and different π-spacer based sensitizers for dye-sensitized solar cell applications — a theoretical approach.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05087-x
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Effect of hydrogen bonds and CF<sub>3</sub> group on the regioselectivity and mechanism of [3 + 2] cycloaddition reactions between nitrile oxide and 2,4-disubstituted cyclopentenes. A MEDT study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05086-y
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Investigation of oxygen influence to the optical properties of tirapazamine.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05085-z
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Molecular docking studies of natural immunomodulators indicate their interactions with the CD40L of CD40/CD40L pathway and CSF1R kinase domain of microglia.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05084-0
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Comparative analysis of compound NSC13728 as Omomyc homodimer stabilizer by molecular dynamics simulation and MM/GBSA free energy calculation.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05082-2
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Structure-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation of VEGF inhibitors for the clinical treatment of Ovarian Cancer.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05081-3
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The first-principles study on Mo-doped monolayer ReS<sub>2</sub>.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05080-4
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Correction to: Quantum chemical designing of novel fullerene‑free acceptor molecules for organic solar cell applications.
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- 2022
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- Correction Notice
Correction to: Theoretical studies on the coordination chemistry of phytosiderophores with special reference to Fe‑nicotianamine complexes in graminaceous plants.
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- 2022
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- Correction Notice
Molecular modelling and computational studies of peptide diphenylalanine nanotubes, containing waters: structural and interactions analysis.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05074-2
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Three new inhibitors of class A β-lactamases evaluated by molecular docking and dynamics simulations methods: relebactam, enmetazobactam, and QPX7728.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05073-3
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Modeling of mutant superoxide dismutase 1 octamers with cross-linked disulfide bonds.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05072-4
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Improving coarse-grained models of protein folding through weighting of polar-polar/hydrophobic-hydrophobic interactions into crowded spaces.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05071-5
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Dissociation mechanism of methane hydrate by CaCl<sub>2</sub>: an experimental and molecular dynamics study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05070-6
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Molecular Simulations to Understand the Moisture, Carbon Dioxide, and Oxygen Barrier Properties of Pectin Films.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05069-z
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Correction to: In silico molecular docking and dynamic simulation of eugenol compounds against breast cancer.
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- 2022
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- Correction Notice
Thermodynamic properties, decomposition kinetics of 2-(5-amino-2H-tetrazol-1-yl)-4-amine-3,5-dinitropyridine.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05066-2
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Different compounds against Angiotensin-Converting Enzyme 2 (ACE2) receptor potentially containing the infectivity of SARS-CoV-2: an in silico study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05059-1
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An arginine-rich peptide inhibits AChE: template-based design, molecular modeling, synthesis, and biological evaluation.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05058-2
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A comparison of water–gas shift reaction on ZnO 101¯0 surface and 6Cu cluster deposited over ZnO 101¯0 surface using density functional theory studies.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05057-3
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Partial radial distribution functions for a two-component glassy solid, GeSe3, from scattering experimental data using an artificial intelligence framework.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05055-5
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A DFT analysis of electronic, reactivity, and NLO responses of a reactive orange dye: the role of Hartree-Fock exchange corrections.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05035-9
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6-Ethoxy-4- N-(2-morpholin-4-ylethyl) -2-N-propan-2-yl-1,3, 5-triazine-2, 4-diamine endows herbicidal activity against Phalaris minor a weed of wheat crop field: An in -silico and experimental approaches of herbicide discovery.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-021-05006-6
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Graphene-based SiC Van der Waals heterostructures: nonequilibrium molecular dynamics simulation study.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-021-04985-w
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A descriptor for the structural stability of organic–inorganic hybrid perovskites based on binding mechanism in electronic structure.
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- Journal of Molecular Modeling, 2022, v. 28, n. 4, p. 1, doi. 10.1007/s00894-022-05046-6
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