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.

Theoretical modeling of redox potentials of biomolecules / Chen, C. G.; Nardi, A. N.; Amadei, A.; D'Abramo, M.. - In: MOLECULES. - ISSN 1420-3049. - 27:3(2022), pp. 1-27. [10.3390/molecules27031077]

Theoretical modeling of redox potentials of biomolecules

Chen C. G.;Nardi A. N.;Amadei A.;D'abramo M.
2022

Abstract

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.
2022
DNA; proteins; redox potentials; theoretical-computational chemistry; computational chemistry; models, theoretical; quantum theory; oxidation-reduction
01 Pubblicazione su rivista::01g Articolo di rassegna (Review)
Theoretical modeling of redox potentials of biomolecules / Chen, C. G.; Nardi, A. N.; Amadei, A.; D'Abramo, M.. - In: MOLECULES. - ISSN 1420-3049. - 27:3(2022), pp. 1-27. [10.3390/molecules27031077]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1617322
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