Works matching IS 16102940 AND DT 2020 AND VI 26 AND IP 9
Results: 34
Cocrystals of hydrochlorothiazide with picolinamide, tetramethylpyrazine and piperazine: quantum mechanical studies, docking and modelling of the photovoltaic efficiency for DSSC.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04528-9
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Effect of micro-H<sub>2</sub>O and micro-O<sub>2</sub> on the decomposition characteristics of insulating medium C<sub>3</sub>F<sub>7</sub>CN gas using molecular dynamics and transition state method.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04525-y
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Computational insight into the mechanism and origin of high regioselectivity in the ring-opening cyclization of spirocyclopropanes with stabilized sulfonium ylides by the DFT.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04522-1
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Computational study about the thermal stability and the detonation performance of nitro-substituted thymine.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04518-x
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Computer-aided design and property prediction of novel insensitive high-energy heterocycle-substituted derivatives of cage NNNAHP.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04513-2
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Development of piperidinyl dipyrrrolopyridine-based dual inhibitors of Janus kinase and Bruton's tyrosine kinase: a potential therapeutic probability to deal with rheumatoid arthritis.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04512-3
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Study of torsional strain effect on dynamic behavior of carbon nanotube thermal actuator.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04511-4
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Designing a new bispecific tandem single-chain variable fragment antibody against tumor necrosis factor-α and interleukin-23 using in silico studies for the treatment of rheumatoid arthritis.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04510-5
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A molecular dynamics investigation for predicting the effect of various parameters on the mechanical properties of carbon nanotube–reinforced aluminum nanocomposites.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04509-y
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Computational investigation for modeling the protein–protein interaction of TasA<sub>(28–261)</sub>–TapA<sub>(33–253)</sub>: a decisive process in biofilm formation by Bacillus subtilis.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04507-0
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Synthesis, characterization, and computational study of a new heteroaryl chalcone.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04506-1
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A general model for the solubilities of gases in liquids.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04505-2
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Theoretical investigation on interactions between coinage-metal and IIIA-atom.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04504-3
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The theoretical investigation of OH-induced degradation mechanisms of isoproturon.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04503-4
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DFT study the water-gas shift reaction over Cu/α-MoC surface.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04502-5
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B3LYP, M06 and B3PW91 DFT assignment of nd<sup>8</sup> metal-bis-(N-heterocyclic carbene) complexes.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04500-7
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Influence of alkali substituents on the strength, properties, and nature of tetrel bond between TH<sub>3</sub>F and pyridine.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04499-x
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The thermal decomposition process of Composition B by ReaxFF/lg force field.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04498-y
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Comparative modeling of improved synthesis of energetic dinitrobenzofuroxan (DNBF) derivatives.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04497-z
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Electronic and transport properties of graphene nanoflakes with the protrusion of different widths.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04496-0
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In silico screening of GABA aminotransferase inhibitors from the constituents of Valeriana officinalis by molecular docking and molecular dynamics simulation study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04495-1
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Modeling and simulation of the adsorption and storage of hydrogen in calcite rock oil fields.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04494-2
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Design of novel ROCK inhibitors using fragment-based de novo drug design approach.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04493-3
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Water distillation modeling by disjoint CNT-based channels under the influence of external electric fields.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04492-4
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A robust effect of the defect on the switching behavior in carbon-based molecular device.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04491-5
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Sequence-based protein structure optimization using enhanced simulated annealing algorithm on a coarse-grained model.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04490-6
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Material identification for improving the strength of silica/SBR interface using MD simulations.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04489-z
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Exploring conformational changes of PPAR-Ɣ complexed with novel kaempferol, quercetin, and resveratrol derivatives to understand binding mode assessment: a small-molecule checkmate to cancer therapy.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04488-0
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An MD-based systematic study on the mechanical characteristics of a novel hybrid CNT/graphene drug carrier.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04487-1
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Spectral analysis and detailed quantum mechanical investigation of some acetanilide analogues and their self-assemblies with graphene and fullerene.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04485-3
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Electrode surface modification of graphene-MnO<sub>2</sub> supercapacitors using molecular dynamics simulations.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04483-5
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Computational analysis of complement inhibitor compstatin using molecular dynamics.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04472-8
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Probing structural properties and antioxidant activity mechanisms for eleocarpanthraquinone.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04469-3
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Investigation of nanoparticle–polymer interaction in bio-based nanosilica-filled PLA/NR nanocomposites: molecular dynamics simulation.
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- Journal of Molecular Modeling, 2020, v. 26, n. 9, p. N.PAG, doi. 10.1007/s00894-020-04431-3
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