benzene/dental caries

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Rhenium-based molecular rectangular boxes with large inner cavity and high shape selectivity towards benzene molecule.

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The self-assembly of rhenium-based rectangular boxes with a large inner cavity can be achieved via a simple one-step synthetic route; these molecules selectively recognize planar aromatic molecules, benzene in particular.

Structures and energetics of the cation-pi interactions of Li+, Na+, and K+ with cup-shaped molecules: effect of ring addition to benzene and cavity selectivity.

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The interactions of alkali metal cations (Li (+), Na (+), and K (+)) with the cup-shaped molecules, tris(bicyclo[2.2.1]hepteno)benzene and tris(7-azabicyclo[2.2.1]hepteno)benzene have been investigated using MP2(FULL)/6-311+G(d,p)//MP2/6-31G(d) level of theory. The geometries and interaction

Cavity ring-down spectroscopy of the torsional motions of 1,4-bis(phenylethynyl)benzene.

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The torsional motions of jet-cooled 1,4-bis(phenylethynyl)benzene (BPEB), a prototype molecular wire, were studied using cavity ring-down spectroscopy in the first UV absorption band (316-321 nm). The torsional spectrum of 1,4-bis(phenylethynyl)-2,3,5,6-tetradeuteriobenzene was also recorded in the

Tumor-promoting and hepatocarcinogenic effects of 1,4-bis[2-(3,5-dichloropyridyloxy)]benzene (TCPOBOP) in DBA/2NCr and C57BL/6NCr mice and an apparent promoting effect on nasal cavity tumors but not on hepatocellular tumors in F344/NCr rats initiated with N-nitrosodiethylamine.

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The tumor-promoting and carcinogenic effects of 1,4-bis[2-(3,5-dichloropyridyloxy)]benzene (TCPOBOP) in the liver and in other organs were quantified and compared to those of phenobarbital (PB) in two inbred strains of mice (C57BL/6NCr, DBA/2NCr) and in F344/NCr rats initiated at 5 weeks of age with

Detection of benzene and toluene gases using a midinfrared continuous-wave external cavity quantum cascade laser at atmospheric pressure.

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We demonstrate the application of a commercially available widely tunable continuous-wave external cavity quantum cascade laser as a spectroscopic source for the simultaneous detection of multiple gases. We measured broad absorption features of benzene and toluene between 1012 and 1063 cm(-1) (9.88

Importance of packing coefficients of host cavities in the isomerization of open host frameworks: guest-size-dependent isomerization in cholic acid inclusion crystals with monosubstituted benzenes.

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The crystal structures of inclusion compounds of cholic acid (CA) with 28 monosubstituted benzenes have been systematically investigated. All of the crystals belong to the monoclinic space group P2(1) and have bilayer structures with one-dimensional molecular channels that can include guest

Microbial respiration and natural attenuation of benzene contaminated soils investigated by cavity enhanced Raman multi-gas spectroscopy.

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Soil and groundwater contamination with benzene can cause serious environmental damage. However, many soil microorganisms are capable to adapt and are known to strongly control the fate of organic contamination. Innovative cavity enhanced Raman multi-gas spectroscopy (CERS) was applied to

Halogenated benzenes bound within a non-polar cavity in T4 lysozyme provide examples of I...S and I...Se halogen-bonding.

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We showed earlier that the mutation of Leu99 to alanine in bacteriophage T4 lysozyme creates an internal cavity of volume approximately 150 A(3) that binds benzene and a variety of other ligands. As such, this cavity provides an excellent target to study protein-ligand interaction. Here, we use

A cavity-containing mutant of T4 lysozyme is stabilized by buried benzene.

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The hydrophobic cores of proteins are generally well packed, with few cavities. Mutations in which a bulky buried residue such as leucine or phenylalanine is replaced with a small residue such as alanine can create cavities in the core of a protein (our unpublished results). The sizes and shapes of

Thoracic empyema and pectoral abscess resulting from attempting suicide by injection of benzene in the pleural cavity.

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UNASSIGNED Exposure to hydrocarbon compounds, such as benzene may cause injury to several organ systems. It occurs accidentally or intentionally by ingestion, inhalation, cutaneous exposure and either subcutaneous injection or intravenous injection. We report a patient who injected benzene into the

Squamous cell carcinomas of the oral cavity in Sprague-Dawley rats, following exposure to benzene by ingestion. First experimental demonstration.

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Flexibility and ligand exchange in a buried cavity mutant of T4 lysozyme studied by multinuclear NMR.

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The Leu99-->Ala mutant of T4 lysozyme contains a large internal cavity in the core of its C-terminal domain that is capable of reversibly binding small hydrophobic compounds. Although the cavity is completely buried, molecules such as benzene or xenon can exchange rapidly in and out. The dynamics of

Mechanisms for Benzene Dissociation through the Excited State of T4 Lysozyme L99A Mutant.

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The atomic-level mechanisms that coordinate ligand release from protein pockets are only known for a handful of proteins. Here, we report results from accelerated molecular dynamics simulations for benzene dissociation from the buried cavity of the T4 lysozyme Leu99Ala mutant (L99A). In these

Atomic resolution mechanism of ligand binding to a solvent inaccessible cavity in T4 lysozyme.

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Ligand binding sites in proteins are often localized to deeply buried cavities, inaccessible to bulk solvent. Yet, in many cases binding of cognate ligands occurs rapidly. An intriguing system is presented by the L99A cavity mutant of T4 Lysozyme (T4L L99A) that rapidly binds benzene (~106 M-1s-1).

Structural basis of enzymatic benzene ring reduction.

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In chemical synthesis, the widely used Birch reduction of aromatic compounds to cyclic dienes requires alkali metals in ammonia as extremely low-potential electron donors. An analogous reaction is catalyzed by benzoyl-coenzyme A reductases (BCRs) that have a key role in the globally important

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