This thesis presents the results and discussion of the investigation of the effects of Brönsted bases on the kinetics and thermodynamics of two proton-coupled electron transfer processes: the mediated oxidation of glutathione and the electrochemical oxidation of hydroquinone. Pr…
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A series of artificial receptors were prepared such that their hydrogen bonding surfaces are tethered to allosteric binding sites. The binding of a cofactor to an allosteric site induced conformational changes in the receptor rendering the hydrogen bonding surface unsuitable to …
Several hydrogen bonding properties of serine proteases are studied by QM/MM calculations that make use of the Effective Fragment Potential (EFP) methodology. First, two divide-and-conquer (DAQ) approaches for building multipole-based molecular electrostatic potentials of protei…