Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 11
Results: 31
Structural and functional aspects of decorsin and its analog as recognized by integrin αIIbβ3.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3147-1
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Possible sequestration of polar gas molecules by superhalogen supported aluminum nitride nanoflakes.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3153-3
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TD-M06-2X insights into the absorption and emission spectra of dichlorvos and its molecularly imprinted recognition by methacrylic acid.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3151-5
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Controlling light absorption and photoelectric properties of coumarin-triphenylaminedye by different acceptor functional groups.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3149-z
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Computational study of the interaction between NO, NO<sup>+</sup>, and NO<sup>−</sup> with H<sub>2</sub>O.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3148-0
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Planar aromaticity of D<sub>Nh</sub>-symmetrical systems as a perturbed two-dimensional (2D) rigid rotor.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3146-2
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Effect of salt valency and concentration on structure and thermodynamic behavior of anionic polyelectrolyte Na<sup>+</sup>-polyethacrylate aqueous solution.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3144-4
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Determination of the effects of water adsorption on the sensitivity and detonation performance of the explosive JOB-9003 by molecular dynamics simulation.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3143-5
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DFT analysis of the electronic structure of Fe(IV) species active in nitrene transfer catalysis: influence of the coordination sphere.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3142-6
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Molecular insights into the binding of phosphoinositides to the TH domain region of TIPE proteins.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3141-7
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Immunogenic decapeptide in melanoma immunotherapy.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3140-8
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Conformational analysis of short polar side-chain amino-acids through umbrella sampling and DFT calculations.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3139-1
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- Article
Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes?
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3138-2
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Investigating the effects of point mutations on the affinity between the cyanobacterial lectin microvirin and high mannose-type glycans present on the HIV envelope glycoprotein.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3137-3
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Mechanism for phenanthridines synthesis by nitrogenation of 2-acetylbiphenyls in acidic solution: a DFT study.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3136-4
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Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequencies.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3135-5
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Computational modelling of the binding of arachidonic acid to the human monooxygenase CYP2J2.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3134-6
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The simulation of UV spectroscopy and electronic analysis of temozolomide and dacarbazine chemical decomposition to their metabolites.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3133-7
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Vibronic coupling to simulate the phosphorescence spectra of Ir(III)-based OLED systems: TD-DFT results meet experimental data.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3132-8
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Influence of microhydration on the structures and proton-induced charge transfer in RNA intermediates.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3131-9
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Theoretical studies on the hydrogen-bonding interactions between luteolin and water: a DFT approach.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3128-4
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A theoretical analysis of substituent electronic effects on phosphine-borane bonds.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3127-5
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Formazanate boron difluoride dyes: discrepancies between TD-DFT and wavefunction descriptions.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3126-6
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Altered torquoselectivity of fluorine in the iron-tricarbonyl-mediated thermal ring opening of 3-fluorocyclobutene: a density-functional exploration.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3125-7
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Protein remains stable at unusually high temperatures when solvated in aqueous mixtures of amino acid based ionic liquids.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3123-9
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In silico study of amphiphilic nanotubes based on cyclic peptides in polar and non-polar solvent.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3122-x
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Computational investigation of the properties of double furazan-based and furoxan-based energetic materials.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3112-z
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3D structure prediction of histone acetyltransferase proteins of the MYST family and their interactome in Arabidopsis thaliana.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3103-0
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Calculations of BODIPY dyes in the ground and excited states using the M06-2X and PBE0 functionals.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3108-8
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A method for predicting individual residue contributions to enzyme specificity and binding-site energies, and its application to MTH1.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3119-5
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Insights into the spontaneity of hydrogen bond formation between formic acid and phthalimide derivatives.
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- Journal of Molecular Modeling, 2016, v. 22, n. 11, p. 1, doi. 10.1007/s00894-016-3130-x
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