alkanes c10 c33/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,

Reaction cavities of liquid and solid phases of a long n-alkane, n-nonadecane, as probed by the regio- and stereo-chemical fates of two singlet radical pairs.

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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

Ferrocenyl alkanethiols-thio beta-cyclodextrin mixed self-assembled monolayers: evidence of ferrocene electron shuttling through the beta-cyclodextrin cavity.

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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

CYP63A2, a catalytically versatile fungal P450 monooxygenase capable of oxidizing higher-molecular-weight polycyclic aromatic hydrocarbons, alkylphenols, and alkanes.

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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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