/trove/index-card/44ba7e8e-b067-4ab1-b51e-16ae736bc8e5

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https://share.osf.io/trove/index-card/44ba7e8e-b067-4ab1-b51e-16ae736bc8e5
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https://doi.org/10.17605/OSF.IO/QPFSH
https://osf.io/qpfsh
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Computational Data for Switching the Proton-Coupled Electron Transfer Mechanism for Non-Canonical Tyrosine Residues in a de novo Protein
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dcterms:created
2022-07-28
dcterms:description
Computational data for https://doi.org/10.1039/D3SC05450K Specifically, find copies of the MD parameters found in the SI, optimized geometries and input/output files for DFT and CASSCF calculations, qmmm trajectories, and figure data. To keep the size of the repository tractable, the 1 microsecond MD trajectories are not uploaded here but can be requested if needed by emailing clorice.reinhardt "at" aya.yale.edu or reinhacr "at" gmail.com. If you do not receive a fast response at either of these (unlikely), you can track me down at my current institutional affiliation or contacting a former supervisor. -Clorice
dcterms:identifier
https://doi.org/10.17605/OSF.IO/QPFSH
https://osf.io/qpfsh
dcterms:modified
2024-02-01
dcterms:title
Computational Data for Switching the Proton-Coupled Electron Transfer Mechanism for Non-Canonical Tyrosine Residues in a de novo Protein
dcterms:creator
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://osf.io/nek49

osf:ProjectComponent
Paper_figure_data
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dcterms:created
2023-05-26
dcterms:identifier
https://osf.io/nek49
dcterms:title
Paper_figure_data
dcterms:creator
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://osf.io/9vx2w

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DFT
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dcterms:created
2022-08-02
dcterms:identifier
https://osf.io/9vx2w
dcterms:title
DFT
dcterms:creator
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://osf.io/y7aej

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CASSCF
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dcterms:created
2022-07-28
dcterms:identifier
https://osf.io/y7aej
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CASSCF
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dcterms:publisher

://osf.io/xenq2

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QMMM
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dcterms:created
2023-05-23
dcterms:identifier
https://osf.io/xenq2
dcterms:title
QMMM
dcterms:creator
dcterms:publisher

://osf.io/sdxej

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MD
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dcterms:created
2022-08-03
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https://osf.io/sdxej
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MD
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