Output files of the AIMD and ONIOM calculations performed for the article entitled "Exploring the Esterase Catalytic Activity of Minimalist Heptapeptide Amyloid Fibers". The calculations were performed with the Amber20 and Gaussian 16 software, respectively, and all the files in principle can be read with any text file editor. The data have been generated with Linux operating system.

GaussView, 6

Molecular Dynamics simulations. Classical Molecular Dynamics simulations were carried out to define the effect of the sixth position on the structures’ twist angle. Zn2+ metal parameters were obtained using the MCPB.py Amber tool, from quantum mechanical calculations with DFT(B3LYP) and adding Grimme’s D3 correction for dispersion. The coordinated structure was optimized with the 6–31+G(d,p) basis for C, H, N and O atoms, and the Stuttgart ECP and associated basis set for Zn. Solvent effects were accounted for with the solvent-polarizable dielectric continuum model (SMD) in water. Force constants and equilibrium parameters for those atoms coordinating the metal ion were obtained using the Seminario method, while point charges were derived using the RESP (restrained electrostatic potential) model. pNPA parametrization was performed with GAFF. The complex was solvated within a cubic box of preequilibrated TIP3P water molecules and Cl- ions to balance the total charge according to the needs of each system. Molecular Dynamics simulations were done for a minimum of 300 ns with the Amber suite using the ff14SB force field in the NPT ensemble, using an integration time step of 1 fs. Such force field was used in our previous studies providing good results when compared to an experimentally resolved validation set. Constant temperature and pressure were set by coupling the system to a Monte Carlo barostat at 1.01325 bar and a Langevin thermostat at 300 K. The SHAKE algorithm was used to constrain hydrogen atoms bonds. QM/MM calculations. The reaction mechanism was investigated through ONIOM QM/MM calculations with the Gaussian 16 code. These simulations were analysed using the MolUp plug-in for VMD. The QM region included the metal, the ligand, and the three coordinated His residues up to the Cβ atom. The rest of the system (MM region) comprised over 5000 atoms. The energy of the QM region was calculated with the B3LYP functional and Grimme’s D3 correction for dispersion, using the 6–31+G(d,p) basis set for main elements and the Stuttgart ECP pseudopotential and associated basis set for Zn, in gas phase. Solvent effects for the QM region were accounted for with the SMD implicit model at the gas phase optimized geometries. The MM part of the system was treated with AMBER FF19SB. The nature of all stationary points was verified by vibrational analysis, to ensure that all frequencies are positive in the minima and that only one frequency is negative in the transition structures.