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Theoretical Modeling of Redox Potentials of Biomolecules.
Chen, Cheng Giuseppe; Nardi, Alessandro Nicola; Amadei, Andrea; D'Abramo, Marco.
Afiliação
  • Chen CG; Department of Chemistry, Sapienza University of Rome, 00185 Rome, Italy.
  • Nardi AN; Department of Chemistry, Sapienza University of Rome, 00185 Rome, Italy.
  • Amadei A; Department of Chemical and Technological Sciences, Tor Vergata University, 00133 Rome, Italy.
  • D'Abramo M; Department of Chemistry, Sapienza University of Rome, 00185 Rome, Italy.
Molecules ; 27(3)2022 Feb 05.
Article em En | MEDLINE | ID: mdl-35164342
The estimation of the redox potentials of biologically relevant systems by means of theoretical-computational approaches still represents a challenge. In fact, the size of these systems typically does not allow a full quantum-mechanical treatment needed to describe electron loss/gain in such a complex environment, where the redox process takes place. Therefore, a number of different theoretical strategies have been developed so far to make the calculation of the redox free energy feasible with current computational resources. In this review, we provide a survey of such theoretical-computational approaches used in this context, highlighting their physical principles and discussing their advantages and limitations. Several examples of these approaches applied to the estimation of the redox potentials of both proteins and nucleic acids are described and critically discussed. Finally, general considerations on the most promising strategies are reported.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2022 Tipo de documento: Article