Works matching IS 16102940 AND DT 2007 AND VI 13 AND IP 6/7
Results: 26
Ion conductance vs. pore gating and selectivity in KcsA channel: Modeling achievements and perspectives.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 699, doi. 10.1007/s00894-007-0202-y
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Accurate gas phase acidities of carboxylic acids estimated by scaling the vibrational contribution of ab initio gibbs free energies.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 801, doi. 10.1007/s00894-007-0200-0
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Experimental and theoretical investigations of spectroscopic properties of azobenzene derivatives in solution.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 785, doi. 10.1007/s00894-007-0199-2
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Theoretical analysis of the effects of guanine oxidative damage on the properties of B-DNA telomere fragments.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 739, doi. 10.1007/s00894-007-0186-7
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The field theoretical study of chemical interaction in terms of the Rigged QED: new reactivity indices.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 651, doi. 10.1007/s00894-007-0215-6
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Localization of ligand binding site in proteins identified in silico.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 665
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International conference and workshop: Modeling and Design of Molecular Materials (10â15 September 2006, WrocÅaw, Poland).
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 629, doi. 10.1007/s00894-007-0212-9
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Locally enhanced sampling molecular dynamics study of the dioxygen transport in human cytoglobin.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 715, doi. 10.1007/s00894-007-0203-x
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Modeling of isotopomeric cluster of the molecular ion.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 813
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Proton transfer in some periodic molecular systems.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 809, doi. 10.1007/s00894-007-0204-9
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Theoretical study of geometrical and nonlinear optical properties of pyridinum N -phenolate betaine dyes.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 793
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Computational prediction of the regio- and diastereoselectivity in a rhodium-catalyzed hydroformylation/cyclization domino process.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 823, doi. 10.1007/s00894-007-0205-8
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Oxidation mechanism in the metabolism of ( S )- N -[1-(3-morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide on oxyferryl active site in CYP3A4 Cytochrome: DFT modeling.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 851, doi. 10.1007/s00894-007-0196-5
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Non-empirical study of the phosphorylation reaction catalyzed by 4-methyl-5-β-hydroxyethylthiazole kinase: relevance of the theory of intermolecular interactions.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 839, doi. 10.1007/s00894-007-0192-9
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Orbital landscapes for reductive 2e<sup>â</sup> activation of dihydrogen molecule.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 757, doi. 10.1007/s00894-007-0190-y
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- Article
Vibrational analysis of a solvated green fluorescent protein chromophore.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 775
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The molecular basis of urokinase inhibition: from the nonempirical analysis of intermolecular interactions to the prediction of binding affinity.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 677, doi. 10.1007/s00894-007-0193-8
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Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 631, doi. 10.1007/s00894-007-0182-y
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Interaction of copper organometallic precursors with barrier layers of Ti, Ta and W and their nitrides: a first-principles molecular dynamics study.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 861, doi. 10.1007/s00894-007-0187-6
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Halogen bonding and the design of new materials: organic bromides, chlorides and perhaps even fluorides as donors.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 643
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Towards superconductivity in hydrides: computational studies of two hypothetical ternary compounds, Yb<sup>II</sup>BeH<sub>4</sub> and Cs<sub>3</sub>Yb<sup>III</sup>H<sub>6</sub>.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 769, doi. 10.1007/s00894-007-0183-x
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Insights into catalytic activity of industrial enzyme Co-nitrile hydratase. Docking studies of nitriles and amides.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 725, doi. 10.1007/s00894-007-0181-z
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Modeling the adsorption of aromatic compounds on the TiO<sub>2</sub>/SiO<sub>2</sub> catalyst.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 731, doi. 10.1007/s00894-007-0189-4
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Hierarchical modeling of protein interactions.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 691, doi. 10.1007/s00894-007-0177-8
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A molecular modeling study on the enantioselectivity of aryl alkyl ketone reductions by a NADPH-dependent carbonyl reductase.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 685, doi. 10.1007/s00894-007-0168-9
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Development of realistic models for Double Metal Cyanide catalyst active sites.
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- Journal of Molecular Modeling, 2007, v. 13, n. 6/7, p. 751, doi. 10.1007/s00894-007-0218-3
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