Conformational equilibrium of terminally blocked single amino acids at the water-hexane interface. A molecular dynamics study

Article Abstract:

The influence of conformational kinetics of a single peptide unit on peptide folding was examined. Molecular dynamic simulations were performed to evaluate the stability of terminally blocked single amino acids in acetyl and methyl amides. Samples in bulk water, vacuum and in the water-hexane interface were analyzed. Higher concentrations of the terminally blocked amino acids were observed in the water-hexane interfaces than in nonpolar phases. The findings suggest that conformational status of peptide units are influenced by interfaces.

Water, Proteins, Surface chemistry, Amino acids, Hexane, Protein conformation

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Insertion of dipolar molecules in channels of a centrosymmetric organic zeolite: Molecular modeling and experimental investigations on diffusion and polarity formation

Article Abstract:

The mechanism of insertion of p-nitroaniline and its diffusion behavior in channels of the hexagonal host structure of tris(o-phenylenedioxy)cyclotriphosphazene was investigated by means of molecular tools. It was shown that a centrosymmetric host structure exhibits recognition properties against a vectoral object, leading to observable polar properties that were theoretically predicted.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Aniline, Zeolites, Chemical properties

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Insights into the self-assembly of small, organic molecules: case study of 2,4,6-trichlorophenol

Article Abstract:

Hybrid Monte Carlo and classical molecular dynamics simulations of a hydrated 2,4,6-tricholorophenol bilayer is presented. These simulations reveal that the system remains perfectly lamellar over the tie-scale explored, in line with the freeze-fracture electron microscopy experiments.

Phenol, Observations, Electron microscopy, Phenol (Compound)

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