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Sellner, Manuel and Fischer, Andre and Don, Charleen G. and Smieško, Martin. (2021) Conformational Landscape of Cytochrome P450 Reductase Interactions. International journal of molecular sciences, 22 (3). p. 1023.


Don, Charleen G. and Smieško, Martin. (2020) In Silico Pharmacogenetics CYP2D6 Study Focused on the Pharmacovigilance of Herbal Antidepressants. Frontiers in Pharmacology, 11. p. 683.

Don, Charleen G. and Smieško, Martin. (2020) Deciphering Reaction Determinants of Altered-Activity CYP2D6 Variants by Well-Tempered Metadynamics Simulation and QM/MM Calculations. Journal of Chemical Information and Modeling, 60 (12). pp. 6642-6653.


Roel-Touris, Jorge and Don, Charleen G. and Vargas Honorato, Rodrigo and Rodrigues, João P. G. L. M. and Bonvin, Alexandre M. J. J.. (2019) Less is more: Coarse-grained integrative modeling of large biomolecular assemblies with HADDOCK. Journal of chemical theory and computation, 15 (11). pp. 6358-6367.


Fischer, André and Don, Charleen G. and Smieško, Martin. (2018) Molecular Dynamics Simulations Reveal Structural Differences among Allelic Variants of Membrane-Anchored Cytochrome P450 2D6. Journal of chemical information and modeling, 58 (9). pp. 1962-1975.

Don, Charleen G. and Smieško, Martin. (2018) Out-compute drug side effects: Focus on cytochrome P450 2D6 modeling. Wiley interdisciplinary reviews; computational molecular science, 8 (5). e1366.

Don, Charleen G. and Smieško, Martin. (2018) Microsecond MD simulations of human CYP2D6 wild-type and five allelic variants reveal mechanistic insights on the function. PloS one, 13 (8). e0202534.

Smieško, Martin and Don, Charleen G. and Meuwly, Roger and Kucsera, Stefan and Brüschweiler, Beat J.. (2018) Large-scale in silico screening of compounds contained in printing inks for food packaging materials. Toxicology Letters, 295. S96.


Don, Charleen G. and Riniker, Sereina. (2014) Scents and sense: in silico perspectives on olfactory receptors. Journal of Computational Chemistry, 35 (32). pp. 2279-2287.