Name: supporting-info Date: 2020-10-14 00:00:00 UTC
Description: supporting-info
DOI:
Location: https://github.com/AlexanderHoffman/supporting-info
Article: Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts
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Name: Table S6: Absolute errors, mean absolute errors and standard deviations of reaction energies (in kcal mol−1) of reaction 1–20. The absolute errors are given relative to the CCSD(T)/aug-cc-pVTZ results Date: 2020-05-20 00:00:00 UTC
Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho...
DOI: 10.7717/peerj-pchem.8/supp-7
Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-7
Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
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Name: Table S5: Mean signed errors, standard deviations, maximum errors and minimum errors along with their reaction number (Rxn No.) of reaction energies (in kcal mol<sup>−1</sup>) of reaction 1–20 Date: 2020-05-20 00:00:00 UTC
Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho...
DOI: 10.7717/peerj-pchem.8/supp-6
Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-6
Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
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Name: Table S4: Errors of reaction energies (in kcal mol−1) of reaction 1–20, relative to the CCSD(T)/aug-cc-pVTZ results Date: 2020-05-20 00:00:00 UTC
Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho...
DOI: 10.7717/peerj-pchem.8/supp-5
Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-5
Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
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Name: Table S3: Reaction energies (in kcal mol−1) of reaction 1–20 calculated by 24 quantum mechanics methods Date: 2020-05-20 00:00:00 UTC
Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho...
DOI: 10.7717/peerj-pchem.8/supp-4
Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-4
Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
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Name: Table S2: Molecular energies of molecular No.1 (M1) to molecular No.29 (M29) (in kcal mol−1) calculated by 24 QM methods using the structure optimized at the B3LYP/6-311+G(d) level as starting structures Date: 2020-05-20 00:00:00 UTC
Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho...
DOI: 10.7717/peerj-pchem.8/supp-3
Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-3
Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
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Name: Mechanism of the Catalytic Carboxylation of Alkylboronates with CO2 using Ni-NHC complexes: A DFT Study (dataset) Date: 2017-01-01 00:00:00 UTC
Description: Computational data and metadata underpinning publication in scientific journal
DOI: 10.17630/383E38EC-A571-49CA-8A54-9EBF020E4513
Location: https://risweb.st-andrews.ac.uk:443/portal/en/datasets/mechanism-of-the-catalytic-carboxylation-of-alkylboronates-with-co2-using-ninhc-complexes-a-dft-study-dataset(383e38ec-a571-49ca-8a54-9ebf020e4513).html
Article: Mechanism of the Catalytic Carboxylation of Alkylboronates with CO2 Using Ni−NHC Complexes: A DFT Study
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Name: LanCLs have C-glutathionylation activity with potential to trap the eliminylome Date: 2020-01-01 00:00:00 UTC
Description: Enzyme-mediated damage repair or containment, whilst common for nucleic acids, is rare for prote...
DOI: 10.5287/BODLEIAN:QRN18XODG
Location: https://ora.ox.ac.uk/objects/uuid:d8729aad-ca98-4f06-b14a-0a75ea306584
Article: LanCLs add glutathione to dehydroamino acids generated at phosphorylated sites in the proteome
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Name: GT-Predict Date: 2018-11-12 00:00:00 UTC
Description: We utilized informatics and machine learning to build predictive software for enzyme functional ...
DOI: 10.5287/BODLEIAN:ZG5195KAE
Location: https://ora.ox.ac.uk/objects/uuid:1b174bc0-4058-4057-8db4-59872c2b6d99
Article: Functional and informatics analysis enables glycosyltransferase activity prediction
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Name: Enzyme Activity by Design: An Artificial Rhodium Hydroformylase for Linear Aldehyes Date: 2017-01-01 00:00:00 UTC
Description: Data files relating to the paper ' Enzyme Activity by Design: An Artificial Rhodium Hydroformyla...
DOI: 10.17630/03FA38F2-B858-4FFF-A478-83E61672955C
Location: https://risweb.st-andrews.ac.uk:443/portal/en/datasets/enzyme-activity-by-design-an-artificial-rhodium-hydroformylase-for-linear-aldehyes(03fa38f2-b858-4fff-a478-83e61672955c).html
Article: Enzyme Activity by Design: An Artificial Rhodium Hydroformylase for Linear Aldehydes
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