Works matching IS 16102940 AND DT 2023 AND VI 29 AND IP 6
Results: 29
Comparative structural study of selective and non-selective NSAIDs against the enzyme cyclooxygenase-2 through real-time molecular dynamics linked to post-dynamics MM-GBSA and e-pharmacophores mapping.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05603-7
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- Article
Theoretical study on the structure, electronic properties, intermolecular interactions, and detonation performance of DAF:ADNP co-crystal.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05601-9
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- Article
Competitive formation of molecular inclusion complexes of chlordecone and β-hexachlorocyclohexane with natural cyclodextrins: DFT and molecular dynamics study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05600-w
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- Article
Progress in theoretical study of lead-free halide double perovskite Na<sub>2</sub>AgSbX<sub>6</sub> (X = F, Cl, Br, and I) thermoelectric materials.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05599-0
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Molecular dynamics simulation and experimental investigation of mechanical properties of calcium carbonate and graphene reinforced polylactic acid nanocomposites.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05598-1
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Studies on charge transfer of enalapril maleate: from solid-state to molecular dynamics.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05597-2
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Introducing a novel C<sub>50</sub>N<sub>10</sub> azafullerene with chained nitrogen atoms on a buckyball pole: structure, stability, vibration, and electronic properties.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05593-6
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- Article
Identification of natural diterpenes isolated from Azorella species targeting dispersin B using in silico approaches.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05592-7
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Mechanical properties of hydrogenated ψ-graphene.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05591-8
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- Article
Correction to: In silico evidence for prednisone and progesterone efficacy in recurrent implantation failure treatment.
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- 2023
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- Correction Notice
Theoretical insight of stabilities and optoelectronic properties of double perovskite Cs<sub>2</sub>CuIrF<sub>6</sub>: Ab-initio calculations.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05588-3
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- Article
Theoretical study on the influence of different solvents on the growth morphology of 3,4-bis(3-nitrofurazan-4-yl)furoxan (DNTF).
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05590-9
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- Article
Targeting multi-drug-resistant Acinetobacter baumannii: a structure-based approach to identify the promising lead candidates against glutamate racemase.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05587-4
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- Article
Molecular docking and dynamic simulations of quinoxaline 1,4-di-N-oxide as inhibitors for targets from Trypanosoma cruzi, Trichomonas vaginalis, and Fasciola hepatica.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05579-4
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- Article
Theoretical Prediction on Properties of 3,4-Bisnitrofurazanfuroxan (DNTF) Crystal and its Polymer Bonded Explosives (PBXs) Through Molecular Dynamics (MD) Simulation.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05577-6
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- Article
Molecular modeling study of natural products as potential bioactive compounds against SARS-CoV-2.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05586-5
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- Article
Microstructure and mechanical properties of BT/PVTC composite ferroelectric thin films.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05585-6
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- Article
Modeling stoichiometric and oxygen defective TiO<sub>2</sub> anatase bulk and (101) surface: structural and electronic properties from hybrid DFT.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05584-7
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- Article
Theoretical study on the adsorption and oxidation of glucose on Au(111) surface.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05582-9
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Theoretical study of cis–trans isomer of 2-hydroxy-5-methyl-2ʹ-nitroazobenzene: DFT insight.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05583-8
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- Article
Atomistic simulation of the effect of porosity on shock response of nanoporous gold.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05581-w
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- Article
Molecular dynamics–based structural insights of the first putative endoglucanase, PsGH5A of glycoside hydrolase family 5 from Pseudopedobacter saltans.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05575-8
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- Article
Marine drugs as putative inhibitors against non-structural proteins of SARS-CoV-2: an in silico study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05574-9
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- Article
Molecular design and theoretical study of oxadiazole-bifurazan derivatives.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05571-y
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- Article
In silico analysis and molecular docking studies of natural compounds of Withania somnifera against bovine NLRP9.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05570-z
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- Article
Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO<sub>2</sub>, and NH<sub>3</sub> adsorbing: a DFT study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05567-8
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Armchair silicon carbide nanoribbon for potential anode material in lithium-ion batteries (LIBs).
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05533-4
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Reactivity properties of the HOSO and HSO<sub>2</sub> isomers in liquid medium: a sequential Monte Carlo/quantum mechanics study.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05514-7
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Electronic and dynamical properties of non-covalent diatomic aggregates formed by He with neutral and ionic Li and Be.
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- Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05512-9
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- Article