Carbohydrate intramolecular hydrogen bonding cooperativity and its effect on water structure

Article Abstract:

Molecular dynamics simulations combined with water-water H-bond angle analysis and calculation of solvent accessible surface area and approximate free energy of solvation were used to determine the influence of hydroxyl orientation on solute hydration and surrounding structure for a group of chemically identical solutes-the aldohexopyranose sugars. The results suggest that biological events such as protein carbohydrate recognition and cryoprotection by carbohydrate are driven by intermolecular hydrogen bond cooperativity.

Pharmaceutical Preparation Manufacturing, Pharmaceutical preparations, Carbohydrates, Water, Hydrogen bonding, Hydrogen bonds, Structure

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Vibrational Stark effects on carbonyl, nitrile, and nitrosyl compounds including heme ligands, CO, CN and NO, studied with density functional theory

Article Abstract:

A study is conducted to show that it is possible to calculate the tuning rate in advance of experiment, both for small compounds and protein systems, with the view of both interpreting existing experiments and making predictions for upcoming experiments. The results are compared with the corresponding vibrational frequencies field dependencies from vibrational Stark spectroscopy of heme proteins.

Density functionals, Density functional theory, Vibrational spectra, Nitroso compounds

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Spectral analysis of cytochrome c: Effect of heme conformation, axial ligand, peripheral substituents, and local electric fields

Article Abstract:

Low-temperature visible absorption spectral analysis for recombinant Thermus thermophilus cytochrome c552 is reported. Quantum chemical calculations are performed to determine quantitatively the effect of heme conformation, axial ligand, peripheral substituents and local electric fields on the electronic spectra.

Analysis, Spectra, Cytochrome c, Quantum chemistry, Electric fields

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