This data set contains the simulations input files, scripts, and figures data belonging to the publication Otso I. V. Luotonen, Ekaterina Osmekhina, Eduardo Anaya-Plaza, Sandra Kaabel, Adam L. Harmat, Maria Sammalkorpi, Christopher Jonkergouw, Markus B. Linder, Mauri A. Kostiainen, "Resolving Host-Guest Interactions Between Pillararenes and Homoserine Lactones to Restrain Bacterial Quorum Sensing", Cell Reports Physical Science (2024) Please cite the above publication when using this data set! The work was carried out under the Academy of Finland Centers of Excellence Programme (2022–2029) in Life-Inspired Hybrid Materials (LIBER), project numbers 346105, 346110, 346632, 346111, 364199 and 364205. We would also like to acknowledge the Research to Business funding from Business Finland (project number 6764/31/2019: C.J., E.O., M.B.L.). Computational resources by CSC IT Centre for Finland and RAMI – RawMatters Finland Infrastructure are also gratefully acknowledged. We would like to thank Dr. Nelmary Roas for her help with the image analysis of open wounds. A.L.H. thanks Dr. Kaveh Farshadfar, M.Sc. Reza Khakpour and Dr. Dmitry Tolmachev for their aid and helpful discussions regarding the simulations.

2024