Works matching IS 16102940 AND DT 2021 AND VI 27 AND IP 3
Results: 34
Ligand-based design of chalcone analogues and thermodynamic analysis of their mechanism of free radical scavenge.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04717-0
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- Article
Molecular design of energetic tetrazine-triazole derivatives.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04714-3
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- Article
Influence of halogen atom substitution and neutral HCN/anion CN− Lewis base on the triel-bonding interactions.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04713-4
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Theoretical research about nonmetallic energetic salts with pentazolate anion.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04712-5
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- Article
Theoretical analysis of the structural and electronic properties of the interaction of boron nitride diamantane nanocrystal with the drug hydroxyurea as an anticancer drug.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04711-6
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- Article
Effect of ZnO-based nanophotocatalyst on degradation of aniline.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04710-7
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Molecular modeling on the pressure-driven methane desorption in illite nanoslits.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04708-1
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- Article
Quantum chemical study in exploring the role of donor→acceptor interactions in 1,3-bis carbene-stabilized guanidinium cations.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04707-2
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- Article
Unveiling the molecular mechanisms of the cycloaddition reactions of aryl hetaryl thioketones and C,N-disubstituted nitrilimines.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04706-3
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- Article
Importance of substituents in ring opening: a DFT study on a model reaction of thiazole to thioamide.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04704-5
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- Article
Structure-activity relationship (SAR) and molecular dynamics study of withaferin-A fragment derivatives as potential therapeutic lead against main protease (Mpro) of SARS-CoV-2.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04703-6
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- Article
Investigation of UV-vis spectra of azobenzene containing carboxyl groups.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04702-7
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- Article
Elucidation of the hetero-dimeric binding activity of LasR and RhlR proteins with the promoter DNA and the role of a specific Phe residue during the biosynthesis of HCN synthase from opportunistic pathogen Pseudomonas aeruginosa.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04701-8
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- Article
Structural insights into the biological activity of a thioxopyrimidine derivative.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04700-9
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- Article
Identifying selective agonists targeting LXRβ from terpene compounds of alismatis rhizoma.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04699-z
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- Article
Revealing compatibility mechanism of nanosilica in asphalt through molecular dynamics simulation.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04697-1
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- Article
Structure prediction, molecular simulations of RmlD from Mycobacterium tuberculosis, and interaction studies of Rhodanine derivatives for anti-tuberculosis activity.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04696-2
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- Article
Borophene−supported single transition metal atoms as potential oxygen evolution/reduction electrocatalysts: a density functional theory study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04693-5
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Density functional theory for the thermodynamic gas-phase investigation of butanol biofuel and its isomers mixed with gasoline and ethanol.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04681-9
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- Article
First-principles study of structure, electronic, and magnetic properties of C sites vacancy defects in water adsorbed graphene/MoS2 van der Waals heterostructures.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04690-8
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Superalkali-doped borazine and lithiated borazine complexes: diffuse excess electron and large first-hyperpolarizability.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04688-2
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- Article
Molecular docking, spectroscopic, and quantum chemical studies on aromatic heterocycle tetrakis(4-pyridyl)cyclobutane regioisomers: potential membrane-permeable inhibitors.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04687-3
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Density functional theory study to functionalization of BC2N nanotubes with cysteine amino acid.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04685-5
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- Article
Atomic simulation of adsorption of SO2 pollutant by metal (Zn, Be)-oxide and Ni-decorated graphene: a first-principles study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04691-7
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Charge transport in polythiophene molecular device: DFT analysis.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04680-w
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Formation enthalpies and dilute heats of HCP-HCP disordered binary alloys: modified ones of embedded atom method potentials.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04678-4
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Generative chemistry: drug discovery with deep learning generative models.
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- 2021
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- Publication type:
- Literature Review
Quantifying bond strengths via a Coulombic force model: application to the impact sensitivity of nitrobenzene, nitrogen-rich nitroazole, and non-aromatic nitramine molecules.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04669-5
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Reactivity between medium-sized silicon cluster and NO2: first principles study.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-021-04667-7
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QM/MM study of the binding of H2 to MoCu CO dehydrogenase: development and applications of improved H2 van der Waals parameters.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-020-04655-3
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The redox potential of flavin derivatives as a mediator in biosensors.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-020-04650-8
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- Article
Study on the growth behavior and photoelectron spectroscopy of neodymium-doped silicon nanoclusters NdSin0/− (n = 8–20) with a double-hybrid density functional theory.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-020-04637-5
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Theoretical prediction of the trigger linkage, cage strain, and explosive sensitivity of CL-20 in the external electric fields.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-020-04634-8
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A computational study of intercalation of streptozotocin (STZ) into DNA base pairs.
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- Journal of Molecular Modeling, 2021, v. 27, n. 3, p. 1, doi. 10.1007/s00894-020-04620-0
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- Article