In this work, conformational sampling is performed for an array of structures in explicit solvent using PyConSolv to show the applicability as a proof-of-concept. The systems of choice are a copper containing calix [8]arene catalyst for C-N coupling, a molybdenum based catalyst for olefin metathesis, the metal-free hydrogenobyric acid, as well as the vitamin B 12 metabolite methylcobalamin.