Data

An asynchronous, concerted mechanism for CYP199A4 catalyzed dehydrogenation: a combined deuterium labelling and QM/MM study

The University of Queensland
Dr Elizabeth Krenske (Aggregated by) Professor Elizabeth Krenske (Aggregated by)
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ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.48610/e032820&rft.title=An asynchronous, concerted mechanism for CYP199A4 catalyzed dehydrogenation: a combined deuterium labelling and QM/MM study&rft.identifier=RDM ID: 86c48a44-5a51-42f6-944a-7a229101e8f0&rft.publisher=The University of Queensland&rft.description=This dataset contains the transition state structures and intermediate structures of CYP199A4 oxidation of two substrates, 4-isopropylbenzoic acid and 4-cyclohexylbenzoic acid, that were calculated using the ONIOM method in Gaussian 16 using the following geometry optimisation method:ONIOM-ME(uB3LYP/6-31G(d)(H,C,N,O,S)+LANL2DZ(Fe):AMB(ff14sb+gaff)). Files are in PDF format. This is data associated with the publication entitled An asynchronous, concerted mechanism for CYP199A4 catalyzed dehydrogenation: a combined deuterium labelling and QM/MM study by Kirk et al.&rft.creator=Dr Elizabeth Krenske&rft.creator=Professor Elizabeth Krenske&rft.date=2024&rft_rights= https://guides.library.uq.edu.au/deposit-your-data/license-reuse-data-agreement&rft_subject=eng&rft_subject=Theoretical and computational chemistry&rft_subject=CHEMICAL SCIENCES&rft.type=dataset&rft.language=English Access the data
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School of Chemistry and Molecular Biosciences

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This dataset contains the transition state structures and intermediate structures of CYP199A4 oxidation of two substrates, 4-isopropylbenzoic acid and 4-cyclohexylbenzoic acid, that were calculated using the ONIOM method in Gaussian 16 using the following geometry optimisation method:ONIOM-ME(uB3LYP/6-31G(d)(H,C,N,O,S)+LANL2DZ(Fe):AMB(ff14sb+gaff)). Files are in PDF format. This is data associated with the publication entitled "An asynchronous, concerted mechanism for CYP199A4 catalyzed dehydrogenation: a combined deuterium labelling and QM/MM study" by Kirk et al.

Issued: 04 12 2024

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Chemical Sciences | Theoretical and Computational Chemistry | eng |

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