The multistep protocol developed to investigate the C-N coupling dynamics with the [Cu(C8PhenMe6)I] catalyst is highlighted in Figure . It involves high throughput explicit solvent MD sampling of the reaction step, followed by machine learning analysis, where consensus features are extracted. These are utilized for qualitative and quantitative analysis of the reaction coordinate. As a last step, the time evolution of the system is considered by applying a causality model that allows to redefine the reaction coordinate as a sequence of individual movements of groups of atoms.