Browsing by Subject "Molecular Conformation"
Now showing items 1-14 of 14
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Article
Aerial Oxidation of a VIV-Iminopyridine Hydroquinonate Complex: A Trap for the VIV-Semiquinonate Radical Intermediate
(2015)The reaction of 2,5-bis[N,N′-bis(2-pyridyl-aminomethyl)aminomethyl]-p-hydroquinone (H2bpymah) with VO2+ salts in acetonitrile or water at a low pH (2.2-3.5) results in the isolation of [{VIV(O)(Cl)}2(μ-bpymah)], the ...
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Article
Aerial Oxidation of a VIV-Iminopyridine Hydroquinonate Complex: A Trap for the VIV-Semiquinonate Radical Intermediate
(2015)The reaction of 2,5-bis[N,N′-bis(2-pyridyl-aminomethyl)aminomethyl]-p-hydroquinone (H2bpymah) with VO2+ salts in acetonitrile or water at a low pH (2.2-3.5) results in the isolation of [VIV(O)(Cl)2(μ-bpymah)], the ...
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Article
Amphiphilic model conetworks based on cross-linked star copolymers of benzyl methacrylate and 2-(dimenthylamino)ethyl methacrylate: Synthesis, characterization, and DNA adsorption studies
(2006)Six amphiphilic model conetworks of a new structure, that of cross-linked "in-out" star copolymers, were synthesized by the group transfer polymerization (GTP) of the hydrophobic monomer benzyl methacrylate (BzMA) and the ...
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Article
Attraction of iodide ions by the free water surface, revealed by simulations with a polarizable force field based on drude oscillators
(2005)Recent theoretical and experimental studies have shown that polarizable anions, such as iodide and bromide, preferentially accumulate close to the surface of electrolyte solutions. This finding is in sharp contrast to the ...
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Article
Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations
(2008)A series of experimentally reported as well as computationally designed monoadducts and bisadducts of [60]fullerene analogues have been used in order to analyze the binding interactions between fullerene based inhibitors ...
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Computational predictions of the tensile properties of electrospun fibre meshes: Effect of fibre diameter and fibre orientation
(2008)The mechanical properties of biomaterial scaffolds are crucial for their efficacy in tissue engineering and regenerative medicine. At the microscopic scale, the scaffold must be sufficiently rigid to support cell adhesion, ...
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Article
Effects of monovalent anions of the Hofmeister series on DPPC lipid bilayers part II: Modeling the perpendicular and lateral equation-of-state
(2007)The effects of Hofmeister anions on the perpendicular and lateral equation-of-state (EOS) of the dipalmitoylphosphatidylcholine lamellar phase discussed in the companion article are here examined using appropriate free ...
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Article
Kinetic and crystallographic studies of glucopyranose spirohydantoin and glucopyranosylamine analogs inhibitors of glycogen phosphorylase
(2005)Glycogen phosphorylase (GP) is currently exploited as a target for inhibition of hepatic glycogenolysis under high glucose conditions. Spirohydantoin of glucopyranose and N-acetyl-β-D-glucopyranosylamine have been identified ...
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Article
A Mn15 single-molecule magnet consisting of a supertetrahedron incorporated in a loop
(2010)Two new Mn15 clusters consisting of a supertetrahedron which is incorporated in a loop are reported. The reactions of [Mn(O2CEt) 2]·2H2O with the diols 1,3-propanediol (H 2pd) or 2-methyl-1,3-propanediol (H2mpd) in the ...
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Article
New antimony(III) halide complexes with dithiocarbamate ligands derived from thiuram degradation: The effect of the molecule's close contacts on in vitro cytotoxic activity
(2016)Antimony(III) halide complexes of the formulae {[SbBr(Me2DTC)2]n} (1), {[SbI(Me2DTC)2]n} (2) and {[(Me2DTC)2Sb(μ2-I)Sb(Me2DTC)2]+.I3-} (3) (Me2DTC = dimethyldithiocarbomate) were synthesized from SbX3, (X = Br or I) and ...
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A novel QSAR model for predicting induction of apoptosis by 4-aryl-4H-chromenes
(2006)A linear quantitative structure-activity relationship (QSAR) model is presented for modeling and predicting induction of apoptosis by 4-aryl-4H-chromenes. The model was produced by using the multiple linear regression (MLR) ...
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Article
Superhelices of poly[2-(acetoacetoxy)ethyl methacrylate]
(2004)Poly[2-(acetoacetoxy) ethyl methacrylate] (PAEMA) homopolymers were found to self-assemble into hierarchical superstructures, that is, double-stranded helical tubes of either screw sense (scanning force microscopy). Both ...
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Article
Synthesis, structural characterization and in vitro inhibitory studies against human breast cancer of the bis-(2,6-di-tert-butylphenol)tin(iv) dichloride and its complexes
(2012)Four new organotin(iv) complexes of bis-(2,6-di-tert-butylphenol)tin(iv) dichloride [(tert-Bu-)2(HO-Ph)]2SnCl2 (1) with the heterocyclic thioamides 2-mercapto-pyrimidine (PMTH), 2-mercapto-4-methyl- pyrimidine (MPMTH), ...
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Synthetic analogs for oxovanadium(IV/V)-glutathione interaction: An NMR, EPR, synthetic and structural study of oxovanadium(IV/V) compounds with sulfhydryl-containing pseudopeptides and dipeptides
(2000)The reaction of [VO(CH3COO)2(phen)] (phen = 1,10-phenanthroline) with the sulfhydryl-containing pseudopeptides (scp), N-(2-mercaptopropionyl)glycine (H3mpg), N-(2-mercaptopropionyl)cysteine (H4m2pc), N-(3-mercaptopropion ...