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Supplemental Information

Geometries

Cartesian coordinates of all intermediates optimized for the reaction mechanism of ring-cleaving oxygenase. The extracted file can be opened and visualized by most molecular viewer software.

DOI: 10.7287/peerj.preprints.2145v1/supp-1

All energies for ring-cleaving oxygenase computations

DOI: 10.7287/peerj.preprints.2145v1/supp-2

Computation of reorganization energies for ring cleaving dioxygenase

DOI: 10.7287/peerj.preprints.2145v1/supp-3

Summary of activation energies for electron transfer in ring cleaving dioxygenase

DOI: 10.7287/peerj.preprints.2145v1/supp-4

Computation of reorganization energies for urate oxidase

DOI: 10.7287/peerj.preprints.2145v1/supp-5

Computation of reorganization energies for vitamin K reaction towards O2

DOI: 10.7287/peerj.preprints.2145v1/supp-6

Additional Information

Competing Interests

Pedro J. Silva is an Academic Editor for PeerJ. The author does not have any other competing interests.

Author Contributions

Pedro J Silva conceived and designed the experiments, performed the experiments, analyzed the data, wrote the paper, prepared figures and/or tables, reviewed drafts of the paper.

Data Deposition

The following information was supplied regarding data availability:

Input and output files for the quantum chemical and docking computations have been deposited in Figshare DOI:10.6084/m9.figshare.3426062

Funding

The author received no funding for this work, which was performed using computational resources acquired under a previous project (PTDC/QUI-QUI/111288/2009) financed by FEDER through Programa Operacional Factores de Competitividade – COMPETE and by Portuguese Funds through FCT – Fundação para a Ciência e a Tecnologia. The FP-ENAS Research Unit further receives some support from additional Portuguese Funds through a grant from FCT – Fundação para a Ciência e a Tecnologia (UID/Multi/04546/2013)


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