Polarizable embedding for simulating redox potentials of biomolecules.

ABSTRACT: Redox reactions play a key role in various biological processes, including photosynthesis and respiration. Quantitative and predictive computational characterization of redox events is therefore highly desirable for enriching our knowledge on mechanistic features of biological redox-active macromolecules. Here, we present a computational protocol exploiting polarizable embedding hybrid quantum-classical approach and resulting in accurate estimates of redox potentials of biological macromolecules. A special attention is paid to fundamental aspects of the theoretical description such as the effects of environment polarization and of the long-range electrostatic interactions on the computed energetic parameters. Environment (protein and the solvent) polarization is shown to be crucial for acc

SUBMITTER: Tazhigulov RN 

PROVIDER: S-EPMC6611676 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature