Input files and structures for article "Carbon dioxide fixation in RuBisCO is protonation state dependent and irreversible"

<p>Pdb file and amber topology of the initial RuBisCO model together with&nbsp;parameter&nbsp;files for the MD simulations with AMBER to equilibrate the system.</p> <p>Structures of reactant, transition state and products in the enzyme RuBisCo used to correct the activation and reaction free energies. Molpro input files used in the projector-based embedding calculations are provided. The same holds for the calculations involving the Zn cation.&nbsp;</p> <p>Optimized structures used to calculate descriptors with&nbsp;conceptual DFT.&nbsp;</p>