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

Blue copper proteins, such as azurin, show dramatic changes in Cu /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 determin... Full description

Journal Title: Chemistry (Weinheim an der Bergstrasse Germany), 02 November 2017, Vol.23(61), pp.15436-15445
Main Author: Fowler, Nicholas J
Other Authors: Blanford, Christopher F , Warwicker, Jim , De Visser, Sam P
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: E-ISSN: 1521-3765 ; PMID: 28815759 Version:1 ; DOI: 10.1002/chem.201702901
Link: http://pubmed.gov/28815759
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recordid: medline28815759
title: Prediction of Reduction Potentials of Copper Proteins with Continuum Electrostatics and Density Functional Theory
format: Article
creator:
  • Fowler, Nicholas J
  • Blanford, Christopher F
  • Warwicker, Jim
  • De Visser, Sam P
subjects:
  • Azurin
  • Copper
  • Density Functional Theory
  • Protein Electrostatics
  • Redox
  • Azurin -- Metabolism
  • Copper -- Chemistry
ispartof: Chemistry (Weinheim an der Bergstrasse, Germany), 02 November 2017, Vol.23(61), pp.15436-15445
description: Blue copper proteins, such as azurin, show dramatic changes in Cu /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 electrostatics, density functional theory and empirical hydrophobicity factors. Our method accurately reproduces experimental reduction potential changes of 30 mutants with respect to wildtype within experimental error and highlights...
language: eng
source:
identifier: E-ISSN: 1521-3765 ; PMID: 28815759 Version:1 ; DOI: 10.1002/chem.201702901
fulltext: fulltext
issn:
  • 15213765
  • 1521-3765
url: Link


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titlePrediction of Reduction Potentials of Copper Proteins with Continuum Electrostatics and Density Functional Theory
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subjectAzurin ; Copper ; Density Functional Theory ; Protein Electrostatics ; Redox ; Azurin -- Metabolism ; Copper -- Chemistry
descriptionBlue copper proteins, such as azurin, show dramatic changes in Cu /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 electrostatics, density functional theory and empirical hydrophobicity factors. Our method accurately reproduces experimental reduction potential changes of 30 mutants with respect to wildtype within experimental error and highlights...
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abstractBlue copper proteins, such as azurin, show dramatic changes in Cu /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 electrostatics, density functional theory and empirical hydrophobicity factors. Our method accurately reproduces experimental reduction potential changes of 30 mutants with respect to wildtype within experimental error and highlights...
doi10.1002/chem.201702901
pmid28815759
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date2017-11-02