Works matching IS 16102940 AND DT 2011 AND VI 17 AND IP 3
Results: 20
Metals in proteins: cluster analysis studies.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 429, doi. 10.1007/s00894-010-0733-5
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Discovery of new β- d-glucosidase inhibitors via pharmacophore modeling and QSAR analysis followed by in silico screening.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 443, doi. 10.1007/s00894-010-0737-1
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Near-field enhancement of infrared intensities for f-f transitions in Er ions close to the surface of silicon nanoparticles.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 423, doi. 10.1007/s00894-010-0708-6
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Ab initio studies on the decomposition kinetics of CFOCFO radical.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 415, doi. 10.1007/s00894-010-0735-3
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Antitumor activity of bent metallocenes: electronic structure analysis using DFT computations.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 465, doi. 10.1007/s00894-010-0734-4
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Insights into subtype selectivity of opioid agonists by ligand-based and structure-based methods.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 477, doi. 10.1007/s00894-010-0745-1
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Computational simulations of structural role of the active-site W374C mutation of acetyl-coenzyme-A carboxylase: Multi-drug resistance mechanism.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 495, doi. 10.1007/s00894-010-0742-4
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The adsorption of mercury-species on relaxed and rumpled CaO (0 0 1) surfaces investigated by density functional theory.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 505, doi. 10.1007/s00894-010-0741-5
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Molecular dynamics studies of the 3D structure and planar ligand binding of a quadruplex dimer.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 515, doi. 10.1007/s00894-010-0746-0
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A computational study of atomic oxygen-doped silicon carbide nanotubes.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 527, doi. 10.1007/s00894-010-0751-3
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Structural and docking studies of Leucaena leucocephala Cinnamoyl CoA reductase.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 533, doi. 10.1007/s00894-010-0744-2
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Dimerization of miniature C and C fullerenes in nanoautoclave.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 573, doi. 10.1007/s00894-010-0763-z
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Molecular trigger for pre-transfer editing pathway in Valyl-tRNA synthetase: A molecular dynamics simulation study.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 555, doi. 10.1007/s00894-010-0754-0
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Natural bond orbital approach to the transmission of substituent effect through the fulvene and benzene ring systems.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 565, doi. 10.1007/s00894-010-0753-1
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Modeling and analysis of the compatibility of polystyrene/poly(methyl methacrylate) blends with four inducing effects.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 607, doi. 10.1007/s00894-010-0755-z
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DFT investigation on the reaction mechanism catalyzed by α-phosphomannomutase1 in protonated/deprotonated states.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 577, doi. 10.1007/s00894-010-0743-3
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Molecular modeling of lanthionine synthetase component C-like protein 2: a potential target for the discovery of novel type 2 diabetes prophylactics and therapeutics.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 543, doi. 10.1007/s00894-010-0748-y
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Theoretical study of the hydrogen abstraction from vitamin-E analogues. The usefulness of DFT descriptors.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 593, doi. 10.1007/s00894-010-0759-8
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dockYard-a repository to assist modeling of protein-protein docking.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 599, doi. 10.1007/s00894-010-0758-9
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Molecular dynamics simulation of oseltamivir resistance in neuraminidase of avian influenza H5N1 virus.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 587, doi. 10.1007/s00894-010-0757-x
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