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Simona, Fabio; Nussbaumer, Alina L.; Häner, Robert; Cascella, Michele (2013). Supramolecular Organization of Heptapyrenotide Oligomers—An in Depth Investigation by Molecular Dynamics Simulations. Journal of physical chemistry - B, 117(8), pp. 2576-2585. Washington, D.C.: American Chemical Society 10.1021/jp310320f
Helbling, Rachel E.; Aeschimann, Walter; Simona, Fabio; Stocker, Achim; Cascella, Michele (2012). Engineering Tocopherol Selectivity in alpha-TTP: A Combined In Vitro/In Silico Study. PLoS ONE, 7(11), e49195. Lawrence, Kans.: Public Library of Science 10.1371/journal.pone.0049195
Simona, Fabio; Magistrato, Alessandra; Dal Peraro, Matteo; Cavalli, Andrea; Vila, Alejandro J.; Carloni, Paolo (2009). Common mechanistic features among metallo-beta-lactamases: a computational study of aeromonas hydrophila CphA enzyme. Journal of biological chemistry, 284(41), pp. 28164-28171. Bethesda, Md.: American Society for Biochemistry and Molecular Biology 10.1074/jbc.M109.049502
Nguyen, H.; Broekmann, Peter; Flügel, A.; Mayer, D.; Simona, Fabio; Cascella, Michele (2012). From Structure to function: Towards an atomistic understanding of the action of additives relevant for the Damascene and TSV copper plating. Book of Abstracts, p. 309.
