Multiwater-assisted proton transfer study in glycinamide using density functional theory

Article Abstract:

The B3LYP/6-311++G** level of theory was used to investigate the multiwater-assisted proton transfers (PTs) involving two and three water molecules from the amide nitrogen to carbonyl oxygen atom in model peptide compound glycinamide. Computational results indicated that the PT barrier heights were 16.93 (4.98) and 18.5 (6.67) kcal/mol in the forward (reverse) directions with the assistances of two or three water molecules.

Water, Chemical properties

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Can the replacement of a single atom in the enzyme horseradish peroxidase convert it into a monoxygenase? A density functional study

Article Abstract:

A study presents density functional calculations on horseradish peroxidase mutants whereby one or two of the nitrogen atoms of the axial histidine ligand are replaced by phosphorus atoms. Calculations reveal that phosphorus entices a push effect on the oxoiron group, whereas a histidiae side chain withdraws electrons.

Horse-radish, Horseradish

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Electron transport through single molecules: Scattering treatment using density functional and green function theories

Article Abstract:

Green function and density functional theories are used to study electron transport characteristics through single molecules addressed by two metallic contacts. This method can be used to any molecular system for which ab initio calculations can be performed.

Observations, Electron transport

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