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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 55: Focus Session: Theoretical Modeling and Simulation of Biomolecular Condensates III (joint session CPP/BP)
CPP 55.1: Topical Talk
Friday, March 13, 2026, 09:30–10:00, ZEU/0260
Data-driven modelling of phase-separating intrinsically disordered regions — •Giulio Tesei1,2, Fatima Kamal Zaidi3, Shanlong Li4, Julian O. Streit1, Jianhan Chen4, Tanja Mittag3, and Kresten Lindorff-Larsen1 — 1Department of Biology, University of Copenhagen, Copenhagen, Denmark — 2Department of Biomedical Science, Malmö University, Malmö, Sweden — 3Department of Structural Biology, St. Jude Children's Research Hospital, Memphis, U.S.A. — 4Department of Chemistry, University of Massachusetts, Amherst, U.S.A.
Intrinsically disordered regions (IDRs) constitute about one third of the human proteome and play important roles in biological processes. While lacking well-defined 3D structures, IDRs adopt heterogeneous ensembles influenced by multivalent interactions; these same interactions can promote phase separation and contribute to the formation of biomolecular condensates. I will first present CALVADOS, an efficient one-bead-per-residue model optimized on experimental data reporting on IDR conformational properties and extensively validated on both single-chain and phase behavior across diverse sequences. I will then describe how we used large sets of CALVADOS simulations to train machine-learning models that accurately predict single-chain compaction and homotypic phase-separation propensity directly from sequence. Finally, I will introduce a hybrid-resolution model with an atomistic backbone representation that matches the accuracy of CALVADOS for global dimensions and phase separation while also capturing local structure and backbone hydrogen bonding.
Keywords: Intrinsically disordered regions; Biomolecular condensates; Force field parameterization; Coarse-grained modeling