Dataset for the publication "monte carlo simulation of the ionization and uptake behavior of cationic oligomers into ph-responsive polyelectrolyte microgels of opposite charge - a model for oligopeptide uptake and release"

Abstract: In this work, we modeled the uptake of cationic oligomers in anionic pH-responsive networks. We varied the pK-values for the monomers in the network and the monomers in the oligomers. Further, we varied the influence of concentration and oligomer length. Besides the uptake, we investigated the ionization and swelling behavior of the network. Finally, a purification run was mimicked for selected systems Method: Metropolis Monte Carlo simulations TechnicalInfo: Software for creating plots: Gnuplot, software for visualization: VMD, software for simulation (Molsim, write an e-mail to authors for access to the code), software for starting simulations (write an e-mail to authors for access to the code), all simulations were carried out on High Performance Cluster CLAIX2018-GPU