ArticleJournal of chemical information and modeling2026
CondenSimAdapter: A Versatile Builder for Multiscale Simulations of Protein Condensates with Broad Force-Field Compatibility and Robust Dense-Phase Relaxation.
Article in Journal of chemical information and modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Multiscale molecular dynamics simulations that sequentially couple coarse-grained (CG) sampling with all-atom (AA) simulation are widely used to study biomolecular condensates, yet building such multiscale systems remains a practical challenge. Dense CG condensate configurations must be backmapped and converted into stable, explicitly solvated AA systems─a step where severe steric clashes often prevent production simulation, creating a "relaxation bottleneck". Here, we introduce
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