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alkanes c28 c30/dental caries

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Xenon and halogenated alkanes track putative substrate binding cavities in the soluble methane monooxygenase hydroxylase.

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To investigate the role of protein cavities in facilitating movement of the substrates, methane and dioxygen, in the soluble methane monooxygenase hydroxylase (MMOH), we determined the X-ray structures of MMOH from Methylococcus capsulatus (Bath) cocrystallized with dibromomethane or iodoethane, or

Alkane guest packing drives switching between multimeric deep-cavity cavitand assembly states.

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Alkane guest transfer into aqueous dimeric, tetrameric, hexameric, and octameric assemblies of the deep-cavity cavitand TEMOA is examined using molecular simulations. The experimental transitions between aggregation states strongly correlate with calculated alkane transfer free energy minima,
The regio- and stereo-chemistries of photo-Fries reactions of 1-naphthyl (R)-2-phenylpropanoate ((R)-1) and photo-Claisen reactions of 1-naphthyl (R)-1-phenylethyl ether ((R)-2) have been investigated in the liquid and solid phases of n-nonadecane. The results are compared with those obtained in a

Accelerated diffusion of long-chain alkanes between nanosized cavities.

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[Factors determining the selectivity of cytochrome P-450-catalyzed alkane oxidation].

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Hexane oxidation by various liver microsomes fractions of noninduced and phenobarbitol- or methylcholantrene-induced rabbits (MR, MRPB, MRMC) has been studied. The relative reactivity of the C-H bond at the 1st, 2nd and 3rd carbon atoms has been shown to depend on the fraction nature and on the

Fully atomistic molecular-mechanical model of liquid alkane oils: Computational validation.

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Fully atomistic molecular dynamics simulations were performed on liquid n-pentane, n-hexane, and n-heptane to derive an atomistic model for middle-chain-length alkanes. All simulations were based on existing molecular-mechanical parameters for alkanes. The computational protocol was optimized, for

Nonmonotonic assembly of a deep-cavity cavitand.

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The synthesis and assembly properties of a new water-soluble deep-cavity cavitand are discussed. For a homologous series of alkanes, the host can form a range of approximately isoenergetic 1:1, 2:1, and 2:2 complexes. As a result of this 'confluence' of binding and assembly the host displays an
This paper reports the preparation and characterization of an Au electrode modified with self-assembled alkane ferrocenes, in the absence and in the presence of beta-cyclodextrins (betaCD). Electrode modification with ferrocene derivatives was achieved through a self-assembled monolayer (SAM)

Host-Guest Complexation of Perethylated Pillar[5]arene with Alkanes in the Crystal State.

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Activated perethylated pillar[5]arene crystals show an unexpected alkane-shape- and -length-selective gate-opening behavior. Activated crystals were obtained upon removing solvents from perethylated pillar[5]arene crystals by heating. The activated crystals could quantitatively take up n-alkanes
Cytochrome P450 monooxygenases (P450s) are known to oxidize hydrocarbons, albeit with limited substrate specificity across classes of these compounds. Here we report a P450 monooxygenase (CYP63A2) from the model ligninolytic white rot fungus Phanerochaete chrysosporium that was found to possess a

Crystal structure of long-chain alkane monooxygenase (LadA) in complex with coenzyme FMN: unveiling the long-chain alkane hydroxylase.

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LadA, a long-chain alkane monooxygenase, utilizes a terminal oxidation pathway for the conversion of long-chain alkanes (up to at least C(36)) to corresponding primary alcohols in thermophilic bacillus Geobacillus thermodenitrificans NG80-2. Here, we report the first structure of the long-chain

Hydrogenated and fluorinated host-guest surfactants: complexes of cyclodextrins with alkanes and fluoroalkyl-grafted alkanes.

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A novel type of surfactants named "host-guest surfactants" were designed and synthesized. The headgroup and hydrophobic tail of the new surfactants are connected by supramolecular interactions rather than covalent bonds. The inclusion complexes of a series of cyclodextrins (CDs) and

Pairwise interactions between linear alkanes in water measured by AFM force spectroscopy.

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Pairwise interactions between n-alkanes from decane to octadecane in water have been studied by single-molecule force spectroscopy. The interacting molecules are covalently tethered to the glass substrate and to the probe of an atomic force microscope by water-soluble linkers to facilitate

Crystal Structure of TetR Family Repressor AlkX from Dietzia sp. Strain DQ12-45-1b Implicated in Biodegradation of n-Alkanes.

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n-Alkanes are ubiquitous in nature and are widely used by microorganisms as carbon sources. Alkane hydroxylation by alkane monooxygenases is a critical step in the aerobic biodegradation of n-alkanes, which plays important roles in natural alkane attenuation and is used in industrial and

Selective Adsorption of n-Alkanes from n-Octane on Metal-Organic Frameworks: Length Selectivity.

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The liquid-phase adsorption of n-alkanes (from n-octane (C8) solvent) with different chain lengths was carried out over three metal-organic frameworks (MOFs), viz., metal-azolate framework-6 (MAF-6), copper-benzenetricarboxylate (Cu-BTC), and iron-benzenetricarboxylate (MIL-100(Fe)), and a
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