Molecular modeling of interactions between L-lysine and functionalized quartz surfaces

Article Abstract:

Molecular modeling techniques are used to investigate the interaction of L-lysine in aqueous medium with silanol and methyl sites onto quartz substrates. The structure of water shells around L-lysine molecules is strongly affected by the relative hydrophilic/hydrophobic character of the surfaces, where the order is almost completely lost for partially hydrophilic surfaces, while well-defined hydration shells around L-lysine are obtained for hydrophobic surfaces.

Methods, Molecules, Structure, Molecular modeling

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Molecular modeling of oligopeptide adsorption onto functionalized quartz surfaces

Article Abstract:

The interaction between EAK 16-II oligopeptide sequence and two kinds of functionalized [alpha]-hydrophilic surface is studied. The findings suggest that the adsorption process is mediated by the electrostatic interactions between Si[O.sup.-] surface groups and the charged residues of the oligopeptide sequence.

Oligopeptides

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Molecular modeling of interactions between L-lysine and a hydroxylated quartz surface

Article Abstract:

L-lysine on hydroxylated quartz surface was investigated using semiempirical quantum mechanics and force field technique. Both semiempirical quantum mechanics and force field calculations indicate that a strong interaction occurs between the isin-protonated amino group of L-lyrine with the surface.

Quantum theory, Quantum mechanics

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