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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
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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
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Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-7
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DOI:
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Description: Data related to: "Evolution of dynamical networks enhances catalysis in a designer enzyme". H. A...
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Location: https://data.bris.ac.uk/data/dataset/l6hm9j11yil92bh9rvh27i7ge
Article: Evolution of dynamical networks enhances catalysis in a designer enzyme
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Description: Representative MD trajectories, topologies and input files for the protein:ligand complexes pres...
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Article: Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins
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Name: Atomic Coordinates Date: 2022-09-22 00:00:00 UTC
Description: Atomic Coordinates
DOI:
Location: https://www.rsc.org/suppdata/d2/dt/d2dt02888c/d2dt02888c1.xyz
Article: Boronic ester functionalised 1,8-diboryl-naphthalene scaffolds: fluoride <i>versus</i> oxide chelation
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Name: Atomic Coordinates Date: 2022-09-22 00:00:00 UTC
Description: Atomic Coordinates
DOI:
Location: https://www.rsc.org/suppdata/d2/dt/d2dt02888c/d2dt02888c2.xyz
Article: Boronic ester functionalised 1,8-diboryl-naphthalene scaffolds: fluoride <i>versus</i> oxide chelation
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Name: Atomic Coordinates Date: 2022-09-22 00:00:00 UTC
Description: Atomic Coordinates
DOI:
Location: https://www.rsc.org/suppdata/d2/dt/d2dt02888c/d2dt02888c3.xyz
Article: Boronic ester functionalised 1,8-diboryl-naphthalene scaffolds: fluoride <i>versus</i> oxide chelation
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Name: Atomic Coordinates Date: 2022-09-22 00:00:00 UTC
Description: Atomic Coordinates
DOI:
Location: https://www.rsc.org/suppdata/d2/dt/d2dt02888c/d2dt02888c4.xyz
Article: Boronic ester functionalised 1,8-diboryl-naphthalene scaffolds: fluoride <i>versus</i> oxide chelation
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