Status
Completed

Period
5-17 March 2023

Applicant
Renáta Rusková

Home Institution
Polymer Institute of the Slovak Academy of Sciences

Host Contact
Prof. Davide Michieletto

Host Institution
Royal Society University Research Fellow, the University of Edinburgh

Aim of the mission
The main aim of the STSM was to start a communication between experiments and simulations and discuss the set-ups of DNA rings with enzymes for proposing a novel method for creating an active material with tunable on/off properties with phase transition mediated by the activity of enzymes.

Summary of the Results
We have discussed both experimental and simulation set-ups in detail and made fine-tuning and refinements of both of them. We have successfully implemented the feature from ESPResSo to LAMMPS and created an extension in LAMMPS package by modifying a dihedral potential enabling simulation of active swivels around its axis in a constant force mode. Implementation into LAMMPS has potential of significantly improving the performance of the simulations. Regarding experiments, we have suggested use of denser solutions to reach critical overlap concentration necessary for forming threadings.

Dissemination
We are planning to continue with simulations and experiments, share results and issues, discuss and meet again (for example on Topological Soft Matter workshop in Edinburgh, 10-12 May) and ultimately submit a publication.