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: Enlighten2: molecular dynamics simulations of protein–ligand systems made accessible Year: 2020
Authors (2):
K. Zinovjev, M. W. van der Kamp
Publisher: Bioinformatics
DOI: 10.1093/bioinformatics/btaa643 article-journal
Themes: Biocatalysis (2020)
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Title: Enzyme evolution and the temperature dependence of enzyme catalysis Year: 2020
Authors (4):
V. L. Arcus, M. W. van der Kamp, C. R. Pudney, A. J. Mulholland
Publisher: Current Opinion in Structural Biology
DOI: 10.1016/j.sbi.2020.06.001 journal-article
Themes: Biocatalysis (2020)
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Title: Rapid synthesis of [Au25(Cys)18] nanoclusters via carbon monoxide in microfluidic liquid-liquid segmented flow system and their antimicrobial performance Year: 2020
Authors (9):
H. Huang, G. B. Hwang, G. Wu, K. Karu, H. Du Toit, H. Wu, J. Callison, I. P. Parkin, A. Gavriilidis
Publisher: Chemical Engineering Journal
DOI: 10.1016/j.cej.2019.123176 article-journal
Themes: Core (2020)
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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: Developing silicalite-1 encapsulated Ni nanoparticles as sintering-/coking-resistant catalysts for dry reforming of methane Year: 2022
Authors (12):
S. Xu, T. J. A. .Slater, H. Huang, Y. Zhou, Y. Jiao, C. M. A. .Parlett, S. Guan, S. Chansai, S. Xu, X. Wang, C. Hardacre, X. Fan
Publisher: Chemical Engineering Journal
DOI: 10.1016/j.cej.2022.137439 journal-article
Themes: Water-Energy (2022)
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Title: Stabilizing efficient structures of superwetting electrocatalysts for enhanced urea oxidation reactions Year: 2022
Authors (11):
J. Zhang, X. Song, L. Kang, J. Zhu, L. Liu, Q. Zhang, D. J. L. .Brett, P. R. Shearing, L. Mai, I. P. Parkin, G. He
Publisher: Chem Catalysis
DOI: 10.1016/j.checat.2022.09.023 journal-article
Themes: BAG (2022)
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Title: Synergic Heterodinuclear Catalysts for the Ring-Opening Copolymerization (ROCOP) of Epoxides, Carbon Dioxide, and Anhydrides Year: 2022
Authors (5):
W. T. Diment, W. Lindeboom, F. Fiorentini, A. C. Deacy, C. K. Williams
Publisher: Accounts of Chemical Research
DOI: 10.1021/acs.accounts.2c00197 journal-article
Themes: Circular Economy (2022)
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