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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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