Title: QM/MM simulations identify the determinants of catalytic activity differences between type II dehydroquinase enzymes Year: 2018
Authors (4):
E. Lence, M. W. van der Kamp, C. González-Bello, A. J. Mulholland
Publisher: Organic & Biomolecular Chemistry
DOI: 10.1039/c8ob00066b article-journal
Themes: Biocatalysis (2018)
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Title: Structural investigations in pure-silica and Al-ZSM-12 with MTEA or TEA cations Year: 2018
Authors (8):
M. Počkaj, A. Meden, N. šA. Zabukovec Logar, M. Rangus, G. Mali, I. Lezcano-González, A. M. Beale, A. Golobič
Publisher: Microporous and Mesoporous Materials
DOI: 10.1016/j.micromeso.2017.12.015 article-journal
Themes: Design (2018)
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Title: Rapid Estimation of Catalytic Efficiency by Cumulative Atomic Multipole Moments: Application to Ketosteroid Isomerase Mutants Year: 2017
Authors (4):
W. Beker, M. W. van der Kamp, A. J. Mulholland, W. A. Sokalski
Publisher: Journal of Chemical Theory and Computation
DOI: 10.1021/acs.jctc.6b01131 article-journal
Themes: Biocatalysis (2017)
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Title: On the synthesis and performance of hierarchical nanoporous TS-1 catalysts Year: 2017
Authors (6):
A. -L. Adedigba, G. Sankar, C. R. A. .Catlow, Y. Du, S. Xi, A. Borgna
Publisher: Microporous and Mesoporous Materials
DOI: 10.1016/j.micromeso.2017.02.048 article-journal
Themes: Design (2017)
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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: Hydrogen production by the photoreforming of methanol and the photocatalytic water–gas shift reaction Year: 2021
Authors (4):
J. Kennedy, J. S. Hayward, P. R. Davies, M. Bowker
Publisher: Journal of Physics: Energy
DOI: 10.1088/2515-7655/abdd82 article-journal
Themes: New Catalysts (2021)
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Title: Catalytic mechanism of the colistin resistance protein MCR-1 Year: 2021
Authors (7):
R. Suardíaz, E. Lythell, P. Hinchliffe, M. W. van der Kamp, J. Spencer, N. Fey, A. J. Mulholland
Publisher: Organic & Biomolecular Chemistry
DOI: 10.1039/d0ob02566f 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: 2023 roadmap on photocatalytic water splitting Year: 2022
Authors (17):
D. Bahnemann, P. K. J. .Robertson, C. Wang, W. Choi, H. Daly, M. Danish, H. de Lasa, S. Escobedo, C. Hardacre, T. H. Jeon, B. Kim, H. Kisch, W. Li, M. Long, M. Muneer, N. Skillen, J. Zhang
Publisher: Journal of Physics: Energy
DOI: 10.1088/2515-7655/aca9fd journal-article
Themes: Water-Energy (2022)
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Title: Hydrocracking of virgin and post-consumer polymers Year: 2021
Authors (3):
A. B. Jumah, A. A. Tedstone, A. A. Garforth
Publisher: Microporous and Mesoporous Materials
DOI: 10.1016/j.micromeso.2021.110912 journal-article
Themes: Circular Economy (2021)
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