A binding mode hypothesis for prothioconazole binding to CYP51 derived from first principles quantum chemistry. - Michael Edmund Beck; Jacopo Negroni; Svend Matthiesen; Michael Kohnen; Christoph Riplinger (J. Comput. Aided Mol. Des., 2021)

Unraveling individual host-guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding. - Michael Edmund Beck; Christoph Riplinger; Frank Neese; Giovanni Bistoni (J. Comput. Chem., 2021)