Works matching IS 16102940 AND DT 2016 AND VI 22 AND IP 9
Results: 37
Two-dimensional boron nitride structures functionalization: first principles studies.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3100-3
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Insight into drug resistance mechanisms and discovery of potential inhibitors against wild-type and L1196M mutant ALK from FDA-approved drugs.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3099-5
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Computational investigation on the host–guest inclusion process of norfloxacin into β-cyclodextrin.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3098-6
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Theoretical study of the interaction between molecular oxygen and tetraaza macrocyclic manganese complexes.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3097-7
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Naratriptan aggregation in lipid bilayers: perspectives from molecular dynamics simulations.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3096-8
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Molecular modeling of Gly80 and Ser80 variants of human group IID phospholipase A2 and their receptor complexes: potential basis for weight loss in chronic obstructive pulmonary disease.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3095-9
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A comparison of scytonemin and its carbon analogue in terms of antioxidant properties through free radical mechanisms and conformational analysis: a DFT investigation.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3094-x
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Study on the anisotropic response of condensed-phase RDX under repeated stress wave loading via ReaxFF molecular dynamics simulation.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3093-y
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Multiscale design of coarse-grained elastic network-based potentials for the μ opioid receptor.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3092-z
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Exploring 3D structure of human gonadotropin hormone receptor at antagonist state using homology modeling, molecular dynamic simulation, and cross-docking studies.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3091-0
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Force-field parameters for beryllium complexes in amorphous layers.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3090-1
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Computational insight into complex structures of thorium coordination with N, N’- bis(3-allyl salicylidene)-o-phenylenediamine.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3089-7
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De novo design of VEGFR-2 tyrosine kinase inhibitors based on a linked-fragment approach.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3088-8
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Investigation of the mechanisms of photo-induced formation of cyclobutane dimers of cytosine and 2,4-diaminopyrimidine.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3087-9
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Interaction of a Ti-doped semi-fullerene (TiC<sub>30</sub>) with molecules of CO and CO<sub>2</sub>.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3086-x
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A Monte Carlo–quantum mechanics study of a solvatochromic π* probe.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3083-0
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Ab initio investigation of electric and magnetic dipole electronic transitions in the complex of oxygen with benzene.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3080-3
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Conformational and reactivity study of dithiophenyl-fucosyl ketals with theoretical chemical methods.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3079-9
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In silico studies of the interaction between BRN2 protein and MORE DNA.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3078-x
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Theoretical study on the oligomerization mechanisms of bihydroxysilicone.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3077-y
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DFT/TDDFT investigation on the chemical reactivities, aromatic properties, and UV–Vis absorption spectra of 1-butoxy-4-methoxybenzenepillar[5]arene constitutional isomers.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3076-z
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Structure and dynamics of solvated hydrogenoxalate and oxalate anions: a theoretical study.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3075-0
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Insight into the kinetics and thermodynamics of the hydride transfer reactions between quinones and lumiflavin: a density functional theory study.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3074-1
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Photoinduced hydrogen-bonding dynamics.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3073-2
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H<sub>2</sub> adsorption and dissociation on PdO(101) films supported on rutile TiO<sub>2</sub> (110) facet: elucidating the support effect by DFT calculations.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3072-3
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Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological study.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3070-5
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A theoretical study on monoatomic BN nanochains and nanorings.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3069-y
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Fibpredictor: a computational method for rapid prediction of amyloid fibril structures.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3066-1
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In-silico studies on DegP protein of Plasmodium falciparum in search of anti-malarials.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3064-3
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Dissipative particle dynamics simulations of the viscosities of molten TNT and molten TNT suspensions containing nanoparticles.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3059-0
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The dopamine D<sub>2</sub> receptor dimer and its interaction with homobivalent antagonists: homology modeling, docking and molecular dynamics.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3065-2
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Theoretical insight into the interaction between SnX<sub>2</sub> (X=H, F, Cl, Br, I) and benzene.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 208, doi. 10.1007/s00894-016-3053-6
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Formation of β-cyclodextrin complexes in an anhydrous environment.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 207, doi. 10.1007/s00894-016-3061-6
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On the possibility to accelerate the thermal isomerizations of overcrowded alkene-based rotary molecular motors with electron-donating or electron-withdrawing substituents.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 219, doi. 10.1007/s00894-016-3085-y
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Theoretical study of coupling p-aminothiophenol to hydroazo- and azo-adducts on Au(111).
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3068-z
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Effect of electric charging on the velocity of water flow in CNT.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3071-4
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Molecular cloning and in silico characterization of knottin peptide, U2-SCRTX-Lit2, from brown spider ( Loxosceles intermedia) venom glands.
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- Journal of Molecular Modeling, 2016, v. 22, n. 9, p. 1, doi. 10.1007/s00894-016-3067-0
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