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A vibrating flexible chain in a molecular cage: crystal structure of the complex cyclomaltoheptaose (beta-cyclodextrin)-1,4-butanediol.6.25H2O.

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A single crystal X-ray diffraction study of the title complex carried out at room temperature revealed space group P2(1), a = 21.199(12), b = 9.973(3), c = 15.271(8) A, beta = 110.87(3) degrees, V = 3017(3) A3, 4681 unique reflections with Fo greater than 1 sigma (Fo). The structure was refined to R

Effects of 1,4-butanediol dimethacrylate and urethane dimethacrylate on HL-60 cell metabolism.

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The polymerization of methacrylic monomers present in dental composite resins never reaches completion and therefore the leakage of residual monomers into the oral cavity and into biological fluids can cause local and systemic adverse effects. This work was carried out to study the in vitro

Rational design of Meso-2,3-butanediol dehydrogenase by molecular dynamics simulation and experimental evaluations.

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Meso-2,3-butanediol dehydrogenase (meso-2,3-BDH) catalyzes NAD+ -dependent conversion of meso-2,3-butanediol to acetoin, a crucial external energy storage molecule in fermentive bacteria. In this study, the active tunnel of meso-2,3-BDH was identified. The two short α helixes positioned away from

A new crystal form of human tear lipocalin reveals high flexibility in the loop region and induced fit in the ligand cavity.

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Tear lipocalin (TLC) with the bound artificial ligand 1,4-butanediol has been crystallized in space group P2(1) with four protein molecules in the asymmetric unit and its X-ray structure has been solved at 2.6 A resolution. TLC is a member of the lipocalin family that binds ligands with diverse

Self-Assembly and Chiral Recognition of Chiral Cationic Gemini Surfactants.

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Chiral cationic gemini surfactants 1,4-bis(dodecyl- N, N-dimethylammonium bromide)-2,3-butanediol (12-4(OH)2-12) including racemate, mesomer, and two enantiomers were synthesized and their self-assembly in aqueous solution has been comparatively investigated by tensiometry, conductometry, 1H NMR,

Dual crosslinked hyaluronic acid nanofibrous membranes for prolonged prevention of post-surgical peritoneal adhesion.

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Peritoneal adhesions are a common complication following pelvic and abdominal surgery, which could be reduced using anti-adhesion barriers. However, the shortcomings of existing hyaluronic acid (HA)-based anti-adhesion film, such as the rapid degradation rate and poor operation ability, cannot be

[Interconnection between activity and conformational mobility of alpha-chymotrypsin in reverse micelle systems].

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A comparative study of the catalytic activity of alpha-chymotrypsin and the spin label rotation frequency in the alpha-chymotrypsin active center of reverse micellar systems solvated by H2O-organic mixtures was carried out. It was found that the decrease in the label rotation frequency resulting

Influence of 1,2-alkanediols on the structure of their intercalates with strontium phenylphosphonate solved by molecular simulation and experimental methods.

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Strontium phenylphosphonate intercalates with 1,2-diols (from 1,2-ethanediol to 1,2-hexanediol) were synthesized and characterized by X-ray diffraction, thermogravimetry, chemical analysis, and molecular simulation methods. Prepared samples exhibit a very good stability at ambient conditions.

MD simulations of the binding of alcohols and diols by a calixarene in water: connections between microscopic and macroscopic properties.

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We report results of molecular dynamics (MD) simulations of the complexes of p-sulfonatocalix[4]arene with linear alcohols from ethanol to heptanol in water at 25 degrees C. We show that these complexes are of the inclusion type and are governed by van der Waals interactions between the calixarene

Structural analysis of adenylate cyclases from Trypanosoma brucei in their monomeric state.

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Cyclic AMP is a major trigger of the differentiation process of Trypanosoma brucei, a bloodstream parasite causing sleeping sickness. Its generation in trypanosomes is accomplished by a unique battery of membrane-bound adenylate cyclases (ACs). We have determined the high-resolution X-ray structures

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