Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 11
Results: 26
Tuning of chalcogen bonds by cation–π interactions: cooperative and diminutive effects.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2850-7
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Molecular design and screening of energetic nitramine derivatives.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2846-3
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Substituent effects on the croconate dyes in dye sensitized solar cell applications: a density functional theory study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2845-4
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Theoretical study on monometallic cyanide cluster fullerenes MCN@C<sub>74</sub> (M=Y, Tb)
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2844-5
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Theoretical insight into the conversion of xylose to furfural in the gas phase and water.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2843-6
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Investigation of the antioxidant and radical scavenging activities of some phenolic Schiff bases with different free radicals.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2840-9
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Theoretical study of the oxidation mechanisms of thiophene initiated by hydroxyl radicals.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2839-2
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Unraveling the performance of dispersion-corrected functionals for the accurate description of weakly bound natural polyphenols.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2838-3
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Pharmacophore modeling, 3D-QSAR, and docking study of pyrozolo[1,5-a]pyridine/4,4-dimethylpyrazolone analogues as PDE4 selective inhibitors.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2837-4
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Optimization of enrofloxacin-imprinted polymers by computer-aided design.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2836-5
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Molecular modeling studies demonstrate key mutations that could affect the ligand recognition by influenza AH1N1 neuraminidase.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2835-6
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Improving protein-ligand docking with flexible interfacial water molecules using SWRosettaLigand.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2834-7
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Application of polythiophene to methanol vapor detection: an ab initio study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2832-9
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New insights into the effects of alloying Pt with Ni on oxygen reduction reaction mechanisms in acid medium: a first-principles study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2830-y
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Ligand similarity guided receptor selection enhances docking accuracy and recall for non-nucleoside HIV reverse transcriptase inhibitors.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2826-7
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Investigation of differences in the binding affinities of two analogous ligands for untagged and tagged p38 kinase using thermodynamic integration MD simulation.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2825-8
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Towards predictive docking at aminergic G-protein coupled receptors.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2824-9
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Scorpion toxins prefer salt solutions.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2822-y
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Artocarpus altilis CG-901 alters critical nodes in the JH1-kinase domain of Janus kinase 2 affecting upstream JAK/STAT3 signaling.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2821-z
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A theoretical investigation into the strength of N–NO<sub>2</sub> bonds, ring strain and electrostatic potential upon formation of intermolecular H-bonds between HF and the nitro group in nitrogen heterocyclic rings C<sub>n</sub>H<sub>2n</sub>N–NO<sub>2</sub> (n=2–5), RDX and HMX.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2842-7
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A theoretical biogenesis overview of diterpenes isolated from Salvia microphylla.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2841-8
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A piecewise lookup table for calculating nonbonded pairwise atomic interactions.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2833-8
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Design, synthesis, and characterization of BRC4 mutants based on the crystal structure of BRC4-RAD51(191–220).
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2831-x
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A comparative interplay between small heterorings and hypofluorous acids.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2829-4
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The CO oxidation mechanism on small Pd clusters. A theoretical study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2828-5
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Theoretical and experimental studies on three new coordination complexes of Co(II), Ni(II), and Cu(II) with 2,4-dichloro-6-{(E)-[(5-chloro-2 sulfanylphenyl)imino]methyl}phenol Schiff base ligand.
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- Journal of Molecular Modeling, 2015, v. 21, n. 11, p. 1, doi. 10.1007/s00894-015-2805-z
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