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Page 1
Cations in motion: QM/MM studies of the dynamic and electrostatic roles of H+ and Mg2+ ions in enzyme reactions.
Curr Opin Struct Biol. 2020 Apr;61:198-206. doi: 10.1016/j.sbi.2020.01.002. Epub 2020 Feb 14.
Curr Opin Struct Biol. 2020.
PMID: 32065923
Review.
Investigating the Unbinding of Muscarinic Antagonists from the Muscarinic 3 Receptor.
Buigues PJ, Gehrke S, Badaoui M, Dudas B, Mandana G, Qi T, Bottegoni G, Rosta E.
Buigues PJ, et al.
J Chem Theory Comput. 2023 Aug 8;19(15):5260-5272. doi: 10.1021/acs.jctc.3c00023. Epub 2023 Jul 17.
J Chem Theory Comput. 2023.
PMID: 37458730
Free PMC article.
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Simulated tempering with irreversible Gibbs sampling techniques.
Faizi F, Buigues PJ, Deligiannidis G, Rosta E.
Faizi F, et al. Among authors: buigues pj.
J Chem Phys. 2020 Dec 7;153(21):214111. doi: 10.1063/5.0025775.
J Chem Phys. 2020.
PMID: 33291930
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Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics.
Badaoui M, Buigues PJ, Berta D, Mandana GM, Gu H, Földes T, Dickson CJ, Hornak V, Kato M, Molteni C, Parsons S, Rosta E.
Badaoui M, et al. Among authors: buigues pj.
J Chem Theory Comput. 2022 Apr 12;18(4):2543-2555. doi: 10.1021/acs.jctc.1c00924. Epub 2022 Feb 23.
J Chem Theory Comput. 2022.
PMID: 35195418
Free PMC article.
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Modelling the active SARS-CoV-2 helicase complex as a basis for structure-based inhibitor design.
Berta D, Badaoui M, Martino SA, Buigues PJ, Pisliakov AV, Elghobashi-Meinhardt N, Wells G, Harris SA, Frezza E, Rosta E.
Berta D, et al. Among authors: buigues pj.
Chem Sci. 2021 Sep 6;12(40):13492-13505. doi: 10.1039/d1sc02775a. eCollection 2021 Oct 20.
Chem Sci. 2021.
PMID: 34777769
Free PMC article.
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