Title: Free energy along drug-protein binding pathways interactively sampled in virtual reality Year: 2023
Authors (6):
H. M. Deeks, K. Zinovjev, J. Barnoud, A. J. Mulholland, M. W. van der Kamp, D. R. Glowacki
Publisher: Scientific Reports
DOI: 10.1038/s41598-023-43523-x journal-article
Themes: New Catalysts (2023), Water-Energy (2023), Circular Economy (2023), Core (2023)
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Title: The influence of phase purity on the stability of Pt/LaAlO3 catalysts in the aqueous phase reforming of glycerol Year: 2022
Authors (5):
D. R. Inns, X. Pei, Z. Zhou, D. J. .M. .Irving, S. A. Kondrat
Publisher: Materials Chemistry Today
DOI: 10.1016/j.mtchem.2022.101230 journal-article
Themes: BAG (2022)
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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: The Methyl Torsion in Unsaturated Compounds Year: 2020
Authors (6):
A. Zachariou, A. P. Hawkins, P. Collier, R. F. Howe, D. Lennon, S. F. Parker
Publisher: ACS Omega
DOI: 10.1021/acsomega.9b03351 article-journal
Themes: Core (2020), Design (2020)
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Title: Onset of Propene Oligomerization Reactivity in ZSM-5 Studied by Inelastic Neutron Scattering Spectroscopy Year: 2020
Authors (7):
A. P. Hawkins, A. Zachariou, S. F. Parker, P. Collier, I. P. Silverwood, R. F. Howe, D. Lennon
Publisher: ACS Omega
DOI: 10.1021/acsomega.9b03503 article-journal
Themes: Design (2020)
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Title: Following the Formation of Silver Nanoparticles Using In Situ X-ray Absorption Spectroscopy Year: 2020
Authors (5):
I. J. Godfrey, A. J. Dent, I. P. Parkin, S. Maenosono, G. Sankar
Publisher: ACS Omega
DOI: 10.1021/acsomega.0c00697 journal-article
Themes: Core (2020), New Catalysts (2020)
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Title: Molecular Basis of Class A β-Lactamase Inhibition by Relebactam Year: 2019
Authors (7):
J. üR. Brem, P. Hinchliffe, P. A. Lang, A. J. Mulholland, C. J. Schofield, J. Spencer, C. L. Tooke
Publisher: Antimicrobial Agents and Chemotherapy
DOI: 10.1128/aac.00564-19 article-journal
Themes: Biocatalysis (2020)
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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: Insights into the Mechanistic Basis of Plasmid-Mediated Colistin Resistance from Crystal Structures of the Catalytic Domain of MCR-1 Year: 2017
Authors (21):
P. Hinchliffe, Q. E. Yang, E. Portal, T. Young, H. Li, C. L. Tooke, M. J. Carvalho, N. G. Paterson, J. üR. Brem, P. R. Niumsup, U. Tansawai, L. Lei, M. Li, Z. Shen, Y. Wang, C. J. Schofield, A. J. Mulholland, J. Shen, N. Fey, T. R. Walsh, J. Spencer
Publisher: Scientific Reports
DOI: 10.1038/srep39392 article-journal
Themes: Biocatalysis (2017)
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