Chemistry

Capturing chemical reactions inside biomolecular condensates with reactive Martini simulations

C. Brasnett, A. Kiani, et al.

This groundbreaking research conducted by Christopher Brasnett, Armin Kiani, Selim Sami, Sijbren Otto, and Siewert J. Marrink explores the intriguing role of biomolecular condensates as reaction hubs. Using advanced reactive molecular dynamics simulations, the study reveals that the formation of benzene-1,3-dithiol rings leads to larger macrocycles and increased reaction rates. Discover how phase separation can enhance these chemical reactions!

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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

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