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14 data objects found

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Name: Data for 'Light-Driven, Posttranslation Installation of Reactive Protein Side Chains' Date: 2020-09-23 00:00:00 UTC Description: C–C side chain alteration within intact proteins has the potential to allow native, chemical, po... DOI: 10.5287/bodleian:9ewjq268q Location: https://ora.ox.ac.uk/objects/uuid:2a618e7e-551b-4360-a2de-237453d49a31 Article: Light-driven post-translational installation of reactive protein side chains
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
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
Name: LanCL Date: 2021-05-12 00:00:00 UTC Description: Mass spectrometry and Western blot data supporting the function of LanCL proteins published in C... DOI: 10.17632/sgjzwcxgsr.1 Location: https://data.mendeley.com/datasets/sgjzwcxgsr/1 Article: LanCLs add glutathione to dehydroamino acids generated at phosphorylated sites in the proteome
Name: Supplemental Information 1: Molecular xyz coordinates 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-1 Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-1 Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
Name: Table S1: Coordinates of 29 molecules optimized at the B3LYP/6-311+G(d) level 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-2 Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-2 Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
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
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
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
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