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Abstract
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.
Publisher
Communications Chemistry
Published On
Jul 04, 2024
Authors
Christopher Brasnett, Armin Kiani, Selim Sami, Sijbren Otto, Siewert J. Marrink
Tags
biomolecular condensates
reactive molecular dynamics
Martini force field
benzene-1,3-dithiol
phase separation
chemical reactions
macrocycles
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