For sake of comparison, investigation of the complex in implicit solvent only, yielded a structure with many intramolecular hydrogen bonds of the amides and a loop conformation that is very different to the ones in explicit solvent (see Figure bottom right, Figure in SI). These intramolecular hydrogen bonds may affect the reactivity of the complex and it is unlikely that they are formed under experimental conditions. Consequently, PyConSolv provides more realistic structures here.