Theoretical Modeling of Redox Potentials of Biomolecules.

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 p

SUBMITTER: Chen CG 

PROVIDER: S-EPMC8838479 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature