S F Abdulnur

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The complete neglect of differential overlap method is used to investigate the binding of LiF, LiCl, NaF, and NaCl to N-methyl acetamide (NMA) as a model for these ions binding to a peptide moiety. The cation (formula: see text) anion interaction is shown to result in a net residual charge on NMA, which becomes less positive as the difference in(More)
Ab initio quantum mechanical calculations are used to study the interactions of the aldehydic group of methylglyoxal with the NH2 groups of protein side-chains, using methylamine as a representative molecule. The hydrogen-bonding interaction, C = O...H - N, results in an electronic charge transfer from methylglyoxal to methylamine in both the ground and(More)
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