Browsing by Subject "Ligands"
Now showing items 1-20 of 55
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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
Alcoholysis/hydrolysis of 1,1′-carbonyldiimidazole as a means of preparing unprecedented, imidazole-containing one-dimensional coordination polymers of copper(II)
(2009)The use of 1,1′-carbonyldiimidazole, (im)2CO, for the synthesis of imidazolate (im-) and/or imidazole (Him)-containing copper(II) coordination polymers is described. The [Cu2(O 2CMe)4(H2O)2]/(im)2CO reaction system in EtOH ...
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Article
Binding of ligands containing carbonyl and phenol groups to iron(iii): new Fe6, Fe10 and Fe12 coordination clusters
(2017)The initial use of ligands 2′-hydroxyacetophenone (HL1), 2-hydroxybenzophenone (HL2) and 2,2′-dihydroxybenzophenone (H2L3) in iron(iii) chemistry is described. The syntheses and crystal structures are reported for five ...
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Article
Chiral ionic liquids in chromatographic and electrophoretic separations
(2014)This report provides an overview of the application of chiral ionic liquids (CILs) in separation technology, and particularly in capillary electrophoresis and both gas and liquid chromatography. There is a large number of ...
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Article
Comparing intracellular stability and targeting of sulfobetaine quantum dots with other surface chemistries in live cells
(2012)The in vivo labeling of intracellular components with quantum dots (QDs) is very limited because of QD aggregation in the cell cytoplasm and/or QD confinement into lysosomal compartments. In order to improve intracellular ...
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Article
Computational protein design with a generalized born solvent model: Application to asparaginyl-tRNA synthetase
(2011)Computational Protein Design (CPD) is a promising method for high throughput protein and ligand mutagenesis. Recently, we developed a CPD method that used a polar-hydrogen energy function for protein interactions and a ...
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Article
Coordination Complexes of a Neutral 1,2,4-Benzotriazinyl Radical Ligand: Synthesis, Molecular and Electronic Structures, and Magnetic Properties
(2015)A series of d-block metal complexes of the recently reported coordinating neutral radical ligand 1-phenyl-3-(pyrid-2-yl)-1,4-dihydro-1,2,4-benzotriazin-4-yl (1) was synthesized. The investigated systems contain the ...
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Article
Delivering nanomedicine to solid tumors
(2010)Recent advances in nanotechnology have offered new hope for cancer detection, prevention, and treatment. While the enhanced permeability and retention effect has served as a key rationale for using nanoparticles to treat ...
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Design of a modified mouse protein with ligand binding properties of its human analog by molecular dynamics simulations: The case of C3 inhibition by compstatin
(2011)The peptide compstatin and its derivatives inhibit the complement-component protein C3 in primate mammals and are potential therapeutic agents against the unregulated activation of complement in humans, but are inactive ...
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Detection of the His-heme Fe2+-NO species in the reduction of NO to N2O by ba3-oxidase from thermus thermophilus
(2005)Reaction pathways in the enzymatic formation and cleavage of the N-N and N-O bonds, respectively, are difficult to verify without the structure of the intermediates, but we now have such information on the heme a3 2+-NO ...
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Diol-type ligands as central 'players' in the chemistry of high-spin molecules and single-molecule magnets
(2008)The combination of diol-type ligands with paramagnetic transition metal ions has led to the isolation of a host of new homometallic and heterometallic clusters, high-spin molecules and single molecule magnets ranging in ...
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Employment of methyl 2-pyridyl ketone oxime in manganese non-carboxylate chemistry: MnII2MnIV and MnII 2MnIII6 complexes
(2009)The employment of the anion of methyl 2-pyridyl ketone oxime (mpko -) as a tridentate chelating/bridging ligand in manganese chemistry is described. The inorganic anion (Br-, ClO4-) used in the reaction affects the identity ...
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Article
A family of 3D coordination polymers composed of Mn19 magnetic units
(2006)(Figure Presented) Singles networks: The use of 1,3-propanediol and of 2-methyl-1,3-propanediol in manganese carboxylate chemistry leads to two new 3D coordination polymers with an unprecedented Mn19 repeating unit. The ...
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Article
Flexible lanthanide MOFs as highly selective and reusable liquid MeOH sorbents
(2013)A series of new 3-D Ln3+ metal-organic frameworks (MOFs), which are based on the semi-rigid ligand H3CIP [H3CIP = 5-(4-carboxybenzylideneamino)isophthalic acid], [Ln2(CIP) 2(DMF)4-x(H2O)x] (Ln3+ = La3+, Ce3+, Pr3+, Sm3+, ...
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Article
Free energy simulations come of age: Protein-ligand recognition
(2002)In recent years, molecular dynamics simulations of biomolecular free energy differences have benefited from significant methodological advances and increased computer power. Applications to molecular recognition provide ...
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Article
Free energy simulations: The meaning of the individual contributions from a component analysis
(1994)A theoretical analysis is made of the decomposition into contributions from individual interactions of the free energy calculated by thermodynamic integration. It is demonstrated that such a decomposition, often referred ...
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Glycogen phosphorylase inhibitors: A free energy perturbation analysis of glucopyranose spirohydantoin analogues
(2005)GP catalyzes the phosphorylation of glycogen to Glc-1-P. Because of its fundamental role in the metabolism of glycogen, GP has been the target for a systematic structure-assisted design of inhibitory compounds, which could ...
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Identification of a series of novel derivatives as potent HCV inhibitors by a ligand-based virtual screening optimized procedure
(2007)This paper presents the results of a ligand-based virtual screening optimized procedure on 98 compounds which have been recently evaluated as inhibitors of genotype 1 HCV polymerase. First, quantitative structure-activity ...
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Article
Insertion of functional groups into a Nd 3+ metal-organic framework via single-crystal-to-single-crystal coordinating solvent exchange
(2012)Single-crystal-to-single-crystal (SCSC) transformations represent some of the most fascinating phenomena in chemistry. They are not only intriguing from a basic science point of view but also provide a means to modify or ...