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"


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

Metropolis Monte Carlo simulations

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

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Metadata Access
Creator Strauch, Christian ORCID logo; Schneider, Stefanie ORCID logo
Publisher IPC - RWTH Aachen University
Contributor RADAR
Publication Year 2024
Funding Reference Deutsche Forschungsgemeinschaft 501100001659 Crossref Funder ID 191948804 SFB 985: Functional Microgels and Microgel Systems
Rights Open Access; Creative Commons Attribution Non Commercial 4.0 International; info:eu-repo/semantics/openAccess;
OpenAccess true
Language English
Resource Type Dataset
Format application/x-tar
Discipline Chemistry; Natural Sciences