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2019

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.

2018

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.