SupraTITO: Transferable Generative Molecular Dynamics for Supramolecular Systems

Excerpt

arXiv:2610.01381v1 Announce Type: cross Abstract: Peptide sequence governs both the structures formed through supramolecular assembly and the dynamics by which they emerge, but predicting either requires resolving slow collective processes among many interacting molecules. Molecular dynamics (MD) provides microscopic insight into these processes, yet the long timescales of assembly and the vast peptide sequence space make systematic exploration computationally demanding. We introduce SupraTITO,