Works matching IS 16102940 AND DT 2012 AND VI 18 AND IP 11
Results: 16
A comparative proteomic approach to analyse structure, function and evolution of rice chitinases: a step towards increasing plant fungal resistance.
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- Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4761, doi. 10.1007/s00894-012-1470-8
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Binding effects of Mn and Zn ions on the vibrational properties of guanine-cytosine base pairs in the Watson-Crick and Hoogsteen configurations.
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- Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4781, doi. 10.1007/s00894-012-1480-6
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Theoretical study on the mechanism of cycloaddition reaction between silylene silylene(HSi=Si:) and acetaldehyde.
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- Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4787, doi. 10.1007/s00894-012-1485-1
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Validation of computational approach to study monomer selectivity toward the template Gallic acid for rational molecularly imprinted polymer design.
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- Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4797, doi. 10.1007/s00894-012-1481-5
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Thermal conductivity of silicon and carbon hybrid monolayers: a molecular dynamics study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4811, doi. 10.1007/s00894-012-1482-4
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Computational investigation of the adsorption of carbon dioxide onto zirconium oxide clusters.
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- Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4819, doi. 10.1007/s00894-012-1486-0
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Charge transfer in TATB and HMX under extreme conditions.
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- Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4831, doi. 10.1007/s00894-012-1484-2
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Application of docking-based comparative intermolecular contacts analysis to validate Hsp90α docking studies and subsequent in silico screening for inhibitors.
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- Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4843, doi. 10.1007/s00894-012-1479-z
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Structural insights into interacting mechanism of ID1 protein with an antagonist ID1/3-PA7 and agonist ETS-1 in treatment of ovarian cancer: molecular docking and dynamics studies.
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- Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4865, doi. 10.1007/s00894-012-1489-x
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Computational study of Au_4 cluster on a carbon nanotube with and without defects using QM/MM methodology.
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- Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4885, doi. 10.1007/s00894-012-1490-4
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Quantum chemical study in the direction to design efficient donor-bridge-acceptor triphenylamine sensitizers with improved electron injection.
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- Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4893, doi. 10.1007/s00894-012-1488-y
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Effect of dehydrogenation/hydrogenation on the linear and nonlinear optical properties of Li@porphyrins.
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- Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4901, doi. 10.1007/s00894-012-1478-0
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Dehydration of a polyether type extraction agent and of the corresponding K complex: insights into liquid-liquid extraction mechanisms by quantum chemical methods.
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- Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4909, doi. 10.1007/s00894-012-1491-3
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Correlation between biological activity and binding energy in systems of integrin with cyclic RGD-containing binders: a QM/MM molecular dynamics study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4917, doi. 10.1007/s00894-012-1487-z
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The structural, electronic, and optical properties of ladder-type polyheterofluorenes: a theoretical study.
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- Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4929, doi. 10.1007/s00894-012-1483-3
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Conformational dynamics of threonine 195 and the S1 subsite in functional trypsin variants.
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- Journal of Molecular Modeling, 2012, v. 18, n. 11, p. 4941, doi. 10.1007/s00894-012-1541-x
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