Works matching IS 16102940 AND DT 2017 AND VI 23 AND IP 4
Results: 51
Structural insights into ligand binding of PGRP1 splice variants in Chinese giant salamander (Andrias davidianus) from molecular dynamics and free energy calculations.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3315-y
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Why does β-cyclodextrin prefer to bind nucleotides with an adenine base rather than other 2′-deoxyribonucleoside 5′-monophosphates?
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3325-9
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Simulation of carbon nanotube welding through Ar bombardment.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3323-y
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Couplings and recouplings of four angular momenta: Alternative 9j symbols and spin addition diagrams.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3320-1
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Modeling zigzag CNT: dependence of structural and electronic properties on length, and application to encapsulation of HCN and C<sub>2</sub>H<sub>2</sub>.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3319-7
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Gaining insight into crizotinib resistance mechanisms caused by L2026M and G2032R mutations in ROS1 via molecular dynamics simulations and free-energy calculations.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3314-z
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Functional roles of T3.37 and S5.46 in the activation mechanism of the dopamine D1 receptor.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3313-0
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A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3310-3
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Chlorine gas reaction with ZnO wurtzoid nanocrystals as a function of temperature: a DFT study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3309-9
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Modeling of the morphological change of cellulose microfibrils caused with aqueous NaOH solution: the longitudinal contraction and laterally swelling during decrystallization.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3307-y
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Rate constant calculations of the C<sub>2</sub> + HCN → CCCN+H addition via the Master Equation.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3305-0
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Strain-induced electronic band convergence: effect on the Seebeck coefficient of Mg<sub>2</sub>Si for thermoelectric applications.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3304-1
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Performance of wave function and density functional methods for water hydrogen bond spin–spin coupling constants.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3303-2
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Unsaturated trinuclear iron fluoroborylene complexes.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3301-4
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Adsorption of Mn atom on pristine and defected graphene: a density functional theory study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3300-5
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Exploring the effect of confinement on water clusters in carbon nanotubes.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3299-7
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Molecular dynamics simulation of effect of glycerol monostearate on amorphous polyethylene in the presence of water.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3297-9
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The structure of Cu(II) and Hg(II) complexes of bispyrenyl azine revisited.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3296-x
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Atomistic simulation study of tensile deformation in nanocrystalline and single-crystal Au.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3295-y
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Investigation of the morphological transition of a phospholipid bilayer membrane in an external electric field via molecular dynamics simulation.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3292-1
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Mutations in catalase-peroxidase KatG from isoniazid resistant Mycobacterium tuberculosis clinical isolates: insights from molecular dynamics simulations.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3290-3
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Quantum isotope effects on the H+Li<sub>2</sub> reaction.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3289-9
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Development of physics based analytical interatomic potential for palladium-hydride.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3288-x
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A theoretical study on Zn binding loop mutants instigating destabilization and metal binding loss in human SOD1 protein.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3286-z
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Characterizing the impact of surfactant structure on interfacial tension: a molecular dynamics study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3285-0
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Molecular dynamics simulations of the first charge of a Li-ion—Si-anode nanobattery.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3283-2
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Theoretical investigation of pillar[4]quinone as a cathode active material for lithium-ion batteries.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3282-3
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Modeling of adsorption of CO<sub>2</sub> in the deformed pores of MIL-53(Al)
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3281-4
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Thymine adsorption on two-dimensional boron nitride structures: first-principles studies.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3280-5
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Stability and molecular properties of the boron-nitrogen alternating analogs of azulene and naphthalene: a computational study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3279-y
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Reaction mechanisms of DNT with hydroxyl radicals for advanced oxidation processes—a DFT study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3277-0
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A workflow for in silico design of hIL-10 and ebvIL-10 inhibitors using well-known miniprotein scaffolds.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3276-1
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Effect of the crystalline environment on the third-order nonlinear optical properties of L-arginine phosphate monohydrate: a theoretical study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3274-3
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Quantum Monte Carlo with density matrix: potential energy curve derived properties.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3272-5
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Density-functional study of the structures and properties of holmium-doped silicon clusters HoSi<sub>n</sub> (n = 3–9) and their anions.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3271-6
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The interaction strengths and spectroscopy parameters of the C<sub>2</sub>H<sub>2</sub>∙∙∙HX and HCN∙∙∙HX complexes (X = F, Cl, CN, and CCH) and related ternary systems valued by fluxes of charge densities: QTAIM, CCFO, and NBO calculations.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3270-7
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DFT study of isomers of the ruthenium dihydride complex RuH<sub>2</sub>(CO)<sub>2</sub>(AsMe<sub>2</sub>Ph)<sub>2</sub>.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3263-6
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Targeting domain-III hinging of dengue envelope (DENV-2) protein by MD simulations, docking and free energy calculations.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3259-2
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Docking-based virtual screening of Brazilian natural compounds using the OOMT as the pharmacological target database.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3253-8
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Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3251-x
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Erratum to: Computational study of Th<sup>4+</sup> and Np<sup>4+</sup> hydration and hydrolysis of Th<sup>4+</sup> from first principles.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3293-0
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On the accuracy of population analyses based on fitted densities.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3264-5
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Molecular modeling and infrared and Raman spectroscopy of the crystal structure of the chiral antiparasitic drug Praziquantel.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3266-3
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The effect of epigenetic modifications on the secondary structures and possible binding positions of the N-terminal tail of histone H3 in the nucleosome: a computational study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3308-x
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Selective detection of cyanogen halides by BN nanocluster: a DFT study.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3312-1
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In silico screening of dicarboxylic acids for cocrystallization with phenylpiperazine derivatives based on both cocrystallization propensity and solubility advantage.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3287-y
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Cation–π interactions in competition with cation microhydration: a theoretical study of alkali metal cation–pyrene complexes.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3302-3
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Esters with imidazo [1,5-c] quinazoline-3,5-dione ring spectral characterization and quantum-mechanical modeling.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3284-1
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Theoretical insight into the BH·HCN adsorption on the Co(100) and Co(110) surfaces as hydrogen storage.
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3298-8
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Quantum-chemical, NMR, FT IR, and ESI MS studies of complexes of colchicine with Zn(II).
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- Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3306-z
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