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
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Name: Table S2. Chemical generation of Dha-containing MEK1 variants and their kinase activity, related to Figures 3, 4, S2, S3, S4, S5, and S6. Date: 2021-04-30 00:00:00 UTC
Description: Table S2. Chemical generation of Dha-containing MEK1 variants and their kinase activity, related...
DOI:
Location: https://ars.els-cdn.com/content/image/1-s2.0-S0092867421004360-mmc2.xlsx
Article: LanCLs add glutathione to dehydroamino acids generated at phosphorylated sites in the proteome
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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: Table S3. Analysis of the proteomic literature for the presence of Dha and Dhb proteins and their conjugates with GSH, β-mercaptoethanol, Cys, and dithiothreitol, related to Figures 5 and S7. Date: 2021-04-30 00:00:00 UTC
Description: Table S3. Analysis of the proteomic literature for the presence of Dha and Dhb proteins and thei...
DOI:
Location: https://ars.els-cdn.com/content/image/1-s2.0-S0092867421004360-mmc3.xlsx
Article: LanCLs add glutathione to dehydroamino acids generated at phosphorylated sites in the proteome
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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 S4. Oligonucleotide sequences used in this study, related to the STAR Methods. Date: 2021-04-30 00:00:00 UTC
Description: Table S4. Oligonucleotide sequences used in this study, related to the STAR Methods.
DOI:
Location: https://ars.els-cdn.com/content/image/1-s2.0-S0092867421004360-mmc4.xlsx
Article: LanCLs add glutathione to dehydroamino acids generated at phosphorylated sites in the proteome
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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 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 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: The Influence of Composition and Chemical Arrangement on the Kinetic Stability of 147-Atom Au–Ag Bimetallic Nanoclusters: Supporting Information Date: 2015-09-17 00:00:00 UTC
Description: Figures S1–S4: total internal energy as a function of temperature for varying nanocluster arra...
DOI:
Location: https://pubs.acs.org/doi/suppl/10.1021/acs.jpcc.5b03577/suppl_file/jp5b03577_si_001.pdf
Article: Influence of Composition and Chemical Arrangement on the Kinetic Stability of 147-Atom Au–Ag Bimetallic Nanoclusters
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