This data set contains the simulation input files, scripts, and figures data belonging to the publication Tuuva Kastinen, Dawid Lupa, Piotr Bonarek, Dmitrii Fedorov, Maria Morga, Markus B. Linder, Jodie L. Lutkenhaus, Piotr Batys, and Maria Sammalkorpi, "pH dependence of the assembly mechanism and properties of poly(L-lysine) and poly(L-glutamic acid) complexes", Physical Chemistry Chemical Physics 25, 18182-18196 (2023). DOI: https://doi.org/10.1039/D3CP01421E. Please cite the above publication when using this data set! This work is supported by the National Science Centre, Poland (grant no. 2018/31/D/ST5/01866) (P. Ba.), the Academy of Finland through its Centres of Excellence Programme (2022-2029, LIBER) under project no. 346111 (M. S.) and 346105 (M. L.) and project no. 309324 (M. S.), Novo Nordisk Foundation under project no. NNF22OC0074060 (M. S.), Finnish Cultural Foundation (T. K.), and U.S. National Science Foundation under grant no. 1905732 (J. L. L.). We are grateful for the support by FinnCERES Materials Bioeconomy Ecosystem. M. Morga thanks the European Union Erasmus+ programme (project no. 2019-1-PL01-KA103-061592) for providing financial support for the mobility and training in Aalto University, Finland. Computational resources by CSC IT Centre for Finland, Poland's high-performance computing infrastructure PLGrid (HPC Centers: ACK Cyfronet AGH), grant no. PLG/2023/016229, and RAMI – RawMatters Finland Infrastructure are also gratefully acknowledged.

2023