For the calculation of centrality descriptors, molecular dynamics (MD) calculations were performed using GROMACS 2019.3 with the AMBER99SB-ILDN force field. The different substrates were parametrized using ANTECHAMBER and ACPYPE . The systems were minimized and equilibrated (see Section S1 in the Supporting Information) to obtain the initial structures used in our previous work . These were used as starting point for a productive 100 ns MD simulation resulting in 10,000 frames as basis for graph construction.