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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
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
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
Name: cctc202101036-sup-0001-misc_information.pdf Date: 2021-10-10 00:00:00 UTC Description: Related Article: Tierney, George F., Alijani, Shahram, Panchal, Monik, Decarolis, Donato, Gutier... DOI: Location: https://chemistry-europe.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fcctc.202101036&file=cctc202101036-sup-0001-misc_information.pdf Article: Controlling the Production of Acid Catalyzed Products of Furfural Hydrogenation by Pd/TiO 2
Name: Evolution of dynamical networks enhances catalysis in a designer enzyme Date: 2021-06-23 00:00:00 UTC Description: Data related to: "Evolution of dynamical networks enhances catalysis in a designer enzyme". H. A... DOI: 10.5523/bris.l6hm9j11yil92bh9rvh27i7ge Location: https://data.bris.ac.uk/data/dataset/l6hm9j11yil92bh9rvh27i7ge Article: Evolution of dynamical networks enhances catalysis in a designer enzyme
Name: supplementary (supplementary) for article Date: 2022-02-21 00:00:00 UTC Description: Data Availability Statement The data that support the findings of this study are availablefrom t... DOI: Location: https://chemistry-europe.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fcctc.202101828&file=cctc202101828-sup-0001-misc_information.pdf Article: Structure‐Activity Relationships in Highly Active Platinum‐Tin MFI‐type Zeolite Catalysts for Propane Dehydrogenation
Name: supplementary (supplementary) for article Date: 2022-02-17 00:00:00 UTC Description: Supporting information for this article is available on the WWW underhttps://doi.org/10.1002/che... DOI: Location: https://chemistry-europe.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fchem.202104198&file=chem202104198-sup-0001-misc_information.pdf Article: Heterodinuclear Mg(II)M(II) (M=Cr, Mn, Fe, Co, Ni, Cu and Zn) Complexes for the Ring Opening Copolymerization of Carbon Dioxide/Epoxide and Anhydride/Epoxide
Name: A Multiscale Workflow for Modelling Ligand Complexes of Zinc Metalloproteins Date: 2021-11-03 00:00:00 UTC Description: Representative MD trajectories, topologies and input files for the protein:ligand complexes pres... DOI: 10.5523/bris.10p78zgsappbz226bzrdagabq9 Location: https://data.bris.ac.uk/data/dataset/10p78zgsappbz226bzrdagabq9 Article: Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins
Name: Supporting Information Insights into Substituent Effects of Benzaldehyde Derivatives in a Heterogeneous Organocatalyzed Aldol Reaction Date: 2022-07-21 00:00:00 UTC Description: Supporting Information Insights into Substituent Effects of Benzaldehyde Derivatives in a Hetero... DOI: Location: https://chemistry-europe.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fcctc.202200405&file=cctc202200405-sup-0001-misc_information.pdf Article: Insights into Substituent Effects of Benzaldehyde Derivatives in a Heterogeneous Organocatalyzed Aldol Reaction