Understanding the electron paramagnetic resonance parameters of protein-bound glycyl radicals

Article Abstract:

A systematic quantum-chemical study of the various spin-density distributions and hyperfine couplings of various models of protein-bound glycyl radicals are employed to gain a better insight in their electron paramagnetic resonance parameters. The analysis proves that the glycyl radicals normally observed might have a fully extended conformation, which is very different from other corresponding radicals in various pyruvate formate-lyase or benzylsuccinate synthase.

Protein binding, Radicals (Chemistry), Electron paramagnetic resonance

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Molecular mechanical devices based on quinone-pyrrole and quinone-indole dyads: A computational study

Article Abstract:

A set of intramolecularly connected dyads consisting of a quinone unit and a pyrrole or indole moiety are designed and evaluated in quantum-chemical calculations. It is shown computationally for several systems, depending on the length and attachment points of the interconnecting chains, that a reduction of the quinone to the semiquinone radical anion or quinolate dianion state leads to a reversible intramolecular reorientation from a pi-stacked arrangement.

Quinone, Quinones, Quantum chemistry, Chemical properties, Pyrrole, Pyrroles

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