Highlights from the “Multi-scale and multi-purpose simulations of DNA: the importance of data” workshop

The workshop Multi-scale and multi-purpose simulations of DNA: the importance of data, held in Lausanne between August 26 and 28, 2026, brought together 28 participants to explore multi-scale simulations of DNA and the role of data in connecting different modelling approaches.

The workshop covered methods ranging from quantum chemistry and atomistic simulations to coarse-grained and mesoscopic models capable of reaching kilobase- to megabase-scale systems. Discussions highlighted recent advances in modelling DNA and chromatin, including the use of experimental data to improve simulations of chromatin organisation, DNA lesions, protein–nucleosome interactions, and phase separation.

A key objective was to strengthen connections across modelling communities and promote the exchange of data and methods between different resolution levels. Participants highlighted the importance of FAIR data and shared repositories such as MDDB for calibrating, validating, and connecting models across scales.

We would like to thank Prof. Juan J. de Pablo for his collaboration in co-organising the workshop and bringing together the different modelling communities.