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Conformational Landscape of Cytochrome P450 Reductase Interactions.
Int J Mol Sci. 2021 Jan 20;22(3):1023. doi: 10.3390/ijms22031023.
Int J Mol Sci. 2021.
PMID: 33498551
Free PMC article.
Molecular Dynamics Simulations Reveal Structural Differences among Allelic Variants of Membrane-Anchored Cytochrome P450 2D6.
Fischer A, Don CG, Smieško M.
Fischer A, et al. Among authors: don cg.
J Chem Inf Model. 2018 Sep 24;58(9):1962-1975. doi: 10.1021/acs.jcim.8b00080. Epub 2018 Sep 4.
J Chem Inf Model. 2018.
PMID: 30126275
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Deciphering Reaction Determinants of Altered-Activity CYP2D6 Variants by Well-Tempered Metadynamics Simulation and QM/MM Calculations.
Don CG, Smieško M.
Don CG, et al.
J Chem Inf Model. 2020 Dec 28;60(12):6642-6653. doi: 10.1021/acs.jcim.0c01091. Epub 2020 Dec 3.
J Chem Inf Model. 2020.
PMID: 33269921
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Microsecond MD simulations of human CYP2D6 wild-type and five allelic variants reveal mechanistic insights on the function.
Don CG, Smieško M.
Don CG, et al.
PLoS One. 2018 Aug 22;13(8):e0202534. doi: 10.1371/journal.pone.0202534. eCollection 2018.
PLoS One. 2018.
PMID: 30133539
Free PMC article.
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In Silico Pharmacogenetics CYP2D6 Study Focused on the Pharmacovigilance of Herbal Antidepressants.
Don CG, Smieško M.
Don CG, et al.
Front Pharmacol. 2020 May 13;11:683. doi: 10.3389/fphar.2020.00683. eCollection 2020.
Front Pharmacol. 2020.
PMID: 32477141
Free PMC article.
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Less Is More: Coarse-Grained Integrative Modeling of Large Biomolecular Assemblies with HADDOCK.
Roel-Touris J, Don CG, V Honorato R, Rodrigues JPGLM, Bonvin AMJJ.
Roel-Touris J, et al. Among authors: don cg.
J Chem Theory Comput. 2019 Nov 12;15(11):6358-6367. doi: 10.1021/acs.jctc.9b00310. Epub 2019 Oct 10.
J Chem Theory Comput. 2019.
PMID: 31539250
Free PMC article.
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Scents and sense: in silico perspectives on olfactory receptors.
Don CG, Riniker S.
Don CG, et al.
J Comput Chem. 2014 Dec 15;35(32):2279-87. doi: 10.1002/jcc.23757. Epub 2014 Oct 18.
J Comput Chem. 2014.
PMID: 25327850
Review.
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