Prediction of Reduction Potentials of Copper Proteins with Continuum Electrostatics and Density Functional Theory.

ABSTRACT: Blue copper proteins, such as azurin, show dramatic changes in Cu²⁺ /Cu⁺ reduction potential upon mutation over the full physiological range. Hence, they have important functions in electron transfer and oxidation chemistry and have applications in industrial biotechnology. The details of what determines these reduction potential changes upon mutation are still unclear. Moreover, it has been difficult to model and predict the reduction potential of azurin mutants and currently no unique procedure or workflow pattern exists. Furthermore, high-level computational methods can be accurate but are too time consuming for practical use. In this work, a novel approach for calculating reduction potentials of azurin mutants is shown, based on a combination of continuum electros

SUBMITTER: Fowler NJ 

PROVIDER: S-EPMC5698706 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature