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• W2586845210 abstract "The paper reports the results of a theoretical study of the conformational behavior and basicity of biogenic amine agmatine. The complexes modelling of agmatine – protein interaction are also under scrutiny of our investigation using the Becke3LYP and B97D levels of the density functional theory. The relative stabilities (Gibbs energies) of individual complexes are by both DFT methods described equally. Hydration has a dramatic effect on the hydrogen bonded complexes studied. The pairing acidic carboxylate group with different agmatine species resulted in charged hydrogen bond complexes containing negatively charged acetate species acting as proton acceptors." @default.
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• W2586845210 date "2017-04-01" @default.
• W2586845210 modified "2023-09-24" @default.
• W2586845210 title "Structure and stability of complexes of agmatine with some functional receptor residues of proteins" @default.
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• W2586845210 doi "https://doi.org/10.1016/j.cplett.2017.02.006" @default.
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