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Chemicals, plastics and rubber industries

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Interaction of the sugars trehalose, maltose and glucose with a phospholipid bilayer: A comparative molecular dynamic study

Article Abstract:

Molecular dynamics simulations are used to investigate the interaction of the sugars trehalose, maltose and glucose with a phospholipid bilayer at atomic resolution. Simulations of the bilayer in the absence or in the presence of sugar (2 molal concentration for the disaccharides, 4 molal for the monosaccharide) are carried out at 325 and 475 K. and at 325 K. the three sugars are found to interact directly with the lipid headgroups through hydrogen bonds.

Analysis, Methylation, Nucleobases, Tautomers

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Stabilization of platinum clusters by substitutional boron dopants in carbon supports

Article Abstract:

The binding energies of [Pt.sub.1] to [Pt.sub.6] clusters on the carbon supports were investigated by first-principles density functional theory. The Pt clusters on carbon support were stabilized by carbon substituted boron dopants which were introduced in graphite and fullerene models, and the absorption energies of Pt clusters increased significantly in the presence of boron as well as that of other metal atoms Ru and Au.

Electric properties, Platinum compounds, Carbon compounds

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Solvation structure and dynamics of ammonium (N[H.sub.4.sup.+]) in liquid ammonia studied by HF/MM and B3LYP/MM molecular dynamics simulations

Article Abstract:

The characteristics of N[H.sub.4.sup.+] solvated in liquid ammonia are examined by using HF/MM and B3LYP/MM molecular dynamics simulations. In terms of the self-diffusion coefficients and the mean residence times of ammonia molecules surrounding the ion, the B3LYP/MM simulation has shown slower dynamics of the solvated N[H.sub.4.sup.+] when compared with the HF/MM results.

Molecular dynamics, Structure, Liquid ammonia

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