Theoretical studies of solvent effect on the basicity of substituted pyridines

Article Abstract:

The effect of substituents on the basicities of pyridines in the gas phase at the HF/6-31G*, MP2/6-31G* and B3LYP/6-31G* levels and in solutions using the isodensity surface-polarized continuum model were theoretically examined. The results showed that the theoretical gas-phase basicities of pyridines at the MP2/6-31G* level agreed with the experimental results. The free energy of solvation of the pyridinum ion was overestimated by the IPCM model only by 0.7-0.8 kcal mol-1. The pi donor effect of strong pi acceptor substituents on the basicities of pyridines is found in solutions and gases.

Usage, Pyridine, Dissociation, Dissociation reactions, Molecular orbitals, Acidity function

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Solvent isotope effects on azurin thermal unfolding

Article Abstract:

The thermal unfolding of azurin has been investigated. Differential scanning calorimetry, optical density measurements and electron paramagnetic resonance spectroscopy were used to study the local conformational changes which occurred around the active site of azurin during thermal unfolding. The results showed that the process is reversible and kinetically controlled. The active site geometry was observed to shift from trigonal bipyramid to square planar during the thermal unfolding.

Protein folding

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