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Heteroaromatic π-stacking energy landscapes.
Huber RG, Margreiter MA, Fuchs JE, von Grafenstein S, Tautermann CS, Liedl KR, Fox T. Huber RG, et al. Among authors: margreiter ma. J Chem Inf Model. 2014 May 27;54(5):1371-9. doi: 10.1021/ci500183u. Epub 2014 May 9. J Chem Inf Model. 2014. PMID: 24773380 Free PMC article.
Small-molecule modulators of TRMT2A decrease PolyQ aggregation and PolyQ-induced cell death.
Margreiter MA, Witzenberger M, Wasser Y, Davydova E, Janowski R, Metz J, Habib P, Sahnoun SEM, Sobisch C, Poma B, Palomino-Hernandez O, Wagner M, Carell T, Jon Shah N, Schulz JB, Niessing D, Voigt A, Rossetti G. Margreiter MA, et al. Comput Struct Biotechnol J. 2021 Dec 28;20:443-458. doi: 10.1016/j.csbj.2021.12.029. eCollection 2022. Comput Struct Biotechnol J. 2021. PMID: 35070167 Free PMC article.
Cleavage entropy as quantitative measure of protease specificity.
Fuchs JE, von Grafenstein S, Huber RG, Margreiter MA, Spitzer GM, Wallnoefer HG, Liedl KR. Fuchs JE, et al. Among authors: margreiter ma. PLoS Comput Biol. 2013 Apr;9(4):e1003007. doi: 10.1371/journal.pcbi.1003007. Epub 2013 Apr 18. PLoS Comput Biol. 2013. PMID: 23637583 Free PMC article.