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Interactive molecular dynamics in virtual reality for modelling materials and catalysts.
Crossley-Lewis J, Dunn J, Buda C, Sunley GJ, Elena AM, Todorov IT, Yong CW, Glowacki DR, Mulholland AJ, Allan NL. Crossley-Lewis J, et al. Among authors: mulholland aj. J Mol Graph Model. 2023 Dec;125:108606. doi: 10.1016/j.jmgm.2023.108606. Epub 2023 Aug 24. J Mol Graph Model. 2023. PMID: 37660615 Free PMC article.
Heme binding to the SARS-CoV-2 spike glycoprotein.
Freeman SL, Oliveira ASF, Gallio AE, Rosa A, Simitakou MK, Arthur CJ, Mulholland AJ, Cherepanov P, Raven EL. Freeman SL, et al. Among authors: mulholland aj. J Biol Chem. 2023 Aug;299(8):105014. doi: 10.1016/j.jbc.2023.105014. Epub 2023 Jul 4. J Biol Chem. 2023. PMID: 37414149 Free PMC article.
Biocatalytic pathways, cascades, cells and systems: general discussion.
Abramiuk M, Acevedo-Rocha C, Alogaidi A, Armstrong F, Bakshi A, Bornscheuer UT, Campopiano DJ, Chaiyen P, Ehinger FJ, Flitsch S, Harvey JN, Hilvert D, Jarvis AG, Jones REH, Lichtenstein BR, Luk LYP, Lurshay TC, Malcomson T, Marsh ENG, McFarlane NR, McKenzie A, Megarity CF, Moliner V, Mulholland AJ, Orton B, Pelletier JN, Raczyńska A, Syrén PO, Thompson SA, Turner N, Valetti F, Wong LS, Zeymer C. Abramiuk M, et al. Among authors: mulholland aj. Faraday Discuss. 2024 Sep 11;252(0):241-261. doi: 10.1039/d4fd90023e. Faraday Discuss. 2024. PMID: 39171955 No abstract available.
Ligand-Based Virtual Screening for Discovery of Indole Derivatives as Potent DNA Gyrase ATPase Inhibitors Active against Mycobacterium tuberculosis and Hit Validation by Biological Assays.
Pakamwong B, Thongdee P, Kamsri B, Phusi N, Taveepanich S, Chayajarus K, Kamsri P, Punkvang A, Hannongbua S, Sangswan J, Suttisintong K, Sureram S, Kittakoop P, Hongmanee P, Santanirand P, Leanpolchareanchai J, Spencer J, Mulholland AJ, Pungpo P. Pakamwong B, et al. Among authors: mulholland aj. J Chem Inf Model. 2024 Aug 12;64(15):5991-6002. doi: 10.1021/acs.jcim.4c00511. Epub 2024 Jul 12. J Chem Inf Model. 2024. PMID: 38993154 Free PMC article.
238 results