This data set contains the simulation input files, scripts, and figures data belonging to the publication Adam L. Harmat, Maria Morga, Jodie L. Lutkenhaus, Piotr Batys, and Maria Sammalkorpi. Molecular mechanisms of pH-tunable stability and surface coverage of polypeptide films. Applied Surface Science 615, 156331 (2023). DOI: https://doi.org/10.1016/j.apsusc.2023.156331 Please cite the above publication when using this data set! This work was supported by the Academy of Finland through its Centres of Excellence Programme (2022-2029, LIBER) under project no. 346111 (M.S.), Business Finland Co-Innovation grant No. 3767/31/2019 (M.S.), the National Science Centre, Poland (grant no. 2018/31/D/ST5/01866) (P.B. and M.M.), and the U.S. National Science Foundation, grant No. 1905732 (J.L.). We are grateful for the support by FinnCERES Materials Bioeconomy Ecosystem. Computational resources by CSC IT Centre for Finland, PLGrid Infrastructure (Poland), and RAMI - RawMatters Finland Infrastructure are also gratefully acknowledged.

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