Title: Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution Year: 2019
Authors (8):
S. J. Bennie, N. Lawan, S. J. Macrae, F. R. Manby, A. J. Mulholland, K. E. Ranaghan, D. Shchepanovska, J. Zurek
Publisher: Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.8b00940 article-journal
Themes: Biocatalysis (2019)
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Title: Synchrotron Radiation and Catalytic Science Year: 2020
Authors (11):
C. Hardacre, A. M. Beale, E. K. Gibson, J. B. M. .Goodall, A. Goguet, S. A. Kondrat, G. Malta, C. E. Stere, P. P. Wells, G. J. Hutchings, C. R. A. .Catlow
Publisher: Synchrotron Radiation News
DOI: 10.1080/08940886.2020.1701368 article-journal
Themes: Core (2020), Collaborations (2020), Featured (2020)
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Title: Evolution of dynamical networks enhances catalysis in a designer enzyme Year: 2021
Authors (6):
H. A. Bunzel, J. L. . R. Anderson, D. Hilvert, V. L. Arcus, M. W. van der Kamp, A. J. Mulholland
Publisher: Nature Chemistry
DOI: 10.1038/s41557-021-00763-6 journal-article
Themes: Biocatalysis (2021)
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Title: Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins Year: 2021
Authors (8):
Z. Yang, R. M. Twidale, S. Gervasoni, R. Suardíaz, C. K. Colenso, E. J. M. .Lang, J. Spencer, A. J. Mulholland
Publisher: Journal of Chemical Information and Modeling
DOI: 10.1021/acs.jcim.1c01109 journal-article
Themes: Biocatalysis (2021)
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Title: A scalable neural network architecture for self-supervised tomographic image reconstruction Year: 2023
Authors (15):
H. Dong, S. D. M. .Jacques, W. Kockelmann, S. W. T. .Price, R. Emberson, D. Matras, Y. Odarchenko, V. Middelkoop, A. Giokaris, O. Gutowski, A. ‐C. Dippel, M. von Zimmermann, A. M. Beale, K. T. Butler, A. Vamvakeros
Publisher: Digital Discovery
DOI: 10.1039/d2dd00105e journal-article
Themes: New Catalysts (2023)
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