The structures (PDB files) and coordinates ( PFS files) were generated from topologies and initial force field parameters obtained from the Protein Data Bank (RCSB)[11] for L-Trp used in all simulations and the pyrrole monomer used in simulation A. For the (Py)n oligomers in simulations B, C, and D, the structures, topologies, and force field parameters were obtained from the Swiss Institute of Bioinformatics[12] The initial orientation was attained with Swiss.pdb Viewer. CHARMM force fields were used all throughout [13–16]

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