Works matching IS 16102940 AND DT 2015 AND VI 21 AND IP 4
Results: 36
Carborane tuning on iridium complexes: redox-switchable second-order NLO responses.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2650-0
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In silico identification of novel kinase inhibitors by targeting B-Raf<sup>v660e</sup> from natural products database.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2647-8
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Symmetric nested complexes of fullerenes.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2646-9
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Molecular dynamics simulation and conformational analysis of some catalytically active peptides.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2645-x
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The DFT local reactivity descriptors of α-tocopherol.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2644-y
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Metal coordination study at Ag and Cd sites in crown thioether complexes through DFT calculations and hyperfine parameters.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2642-0
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Microsolvation and hydration enthalpies of CaS<sub>2</sub>O<sub>3</sub>(H<sub>2</sub>O)<sub>n</sub> (n = 0–19) and S<sub>2</sub>O<sub>3</sub><sup>2−</sup>(H<sub>2</sub>O)<sub>n</sub> (n = 0–16): an ab initio study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2638-9
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Influence of GHz electric fields on the mechanical properties of a microtubule.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2637-x
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Theoretical study of the mechanism of highly diastereoselective formation of a strained 3-azabicyclo[3.2.0]heptane derivative.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2636-y
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The N<sub>2</sub>O activation by Rh<sub>5</sub> clusters. A quantum chemistry study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2633-1
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Comparative theoretical investigation of the structures, energetics, and stabilities of C<sub>7</sub>N<sub>5</sub>H<sub>11</sub>cages.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2632-2
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Pyrazolo[3,4-d]pyrimidines as novel inhibitors of O-acetyl-l-serine sulfhydrylase of Entamoeba histolytica: an in silico study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2631-3
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Mechanistic insights from molecular dynamic simulation of Rv0045c esterase in Mycobacterium tuberculosis.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2630-4
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The effect of ligands on the thermal stability of sulfotransferases: a molecular dynamics simulation study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2625-1
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Analysis of the flexibility and stability of the structure of magainin in a bilayer, and in aqueous and nonaqueous solutions using molecular dynamics simulations.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2622-4
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The electronic mechanism ruling the dihydrogen bonds and halogen bonds in weakly bound systems of H<sub>3</sub>SiH···HOX and H<sub>3</sub>SiH···XOH (X = F, Cl, and Br)
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2616-2
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Theoretical study of formamide decomposition pathways over (6,0) silicon-carbide nanotube.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2615-3
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Relative stabilities of HCl•H<sub>2</sub>SO<sub>4</sub>•HNO<sub>3</sub> aggregates in polar stratospheric clouds.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2611-7
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Reactivity indices for natural bond orbitals: a new methodology.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2610-8
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Hylleraas hydride binding energy: diatomic electron affinities.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2598-0
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Understanding the azeotropic diethyl carbonate–water mixture by structural and energetic characterization of DEC(H<sub>2</sub>O)<sub>n</sub> heteroclusters.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2593-5
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Theoretical study of the Wittig reaction of cyclic ketones with phosphorus ylide.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2571-y
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First principles simulation of temperature dependent electronic transition of FM-AFM phase BFO.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2583-7
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Environmental polarity induces conformational transitions in a helical peptide sequence from bacteriophage T4 lysozyme and its tandem duplicate: a molecular dynamics simulation study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2621-5
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Electronic structure of modelized vs. real carbon-chain containing organometallic dinuclear complexes: similarities and differences.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2623-3
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Electronic effects of the substituent on the dioxygen-activating abilities of substituted iron tetraphenylporphyrins: a theoretical study.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2619-z
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Effect of collision energy on the reaction mechanism of C(<sup>3</sup>P) + OH(X<sup>2</sup>Π) → CO(X<sup>1</sup>Σ<sup>+</sup>) + H(<sup>2</sup>S).
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2634-0
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A computational study of intramolecular hydrogen bonds breaking/formation: impact on the structural flexibility of the ranitidine molecule.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2591-7
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Conformational landscape and low lying excited states of imatinib.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2639-8
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Molecular dynamics study of the inhibitory effects of ChEMBL474807 on the enzymes GSK-3β and CDK-2
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2627-z
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AQM-MD simulation approach to the analysis of FRET processes in (bio)molecular systems. A case study: complexes of E. coli purine nucleoside phosphorylase and its mutants with formycin A.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2602-8
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Pressure-imposed changes of benzoic acid crystals.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2635-z
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Computational design of small phenothiazine dyes for dye-sensitized solar cells by functionalizations affecting the thiophene unit.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2624-2
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New insights into the insertion reactions of germylenoid HGeLiF with RH (R = F, OH, NH).
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2626-0
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Theoretical insight on atmospheric chemistry of HFE-365mcf3: reactions with OH radicals, atmospheric lifetime, and fate of alkoxy radicals (CFCFCH(O)OCH/CFCFCHOCHO).
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2629-x
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Computational study of missense mutations in phenylalanine hydroxylase.
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- Journal of Molecular Modeling, 2015, v. 21, n. 4, p. 1, doi. 10.1007/s00894-015-2620-6
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