This research uses reactive molecular dynamics simulations with the coarse-grained Martini force field to study chemical reactions within biomolecular condensates. The focus is on benzene-1,3-dithiol ring formation within a synthetic peptide-based condensate. The study finds that the ring size distribution shifts towards larger macrocycles compared to reactions in aqueous environments, and that reaction rates increase when peptides undergo simultaneous phase separation, suggesting condensates act as reaction hubs.

Christopher Brasnett, Armin Kiani, Selim Sami, Sijbren Otto, Siewert J. Marrink