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Why It Matters
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.
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Discovered via ArXiv and published by ArXiv.
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Original description
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, a transferable generative molecular dynamics (GenMD) framework for supramolecular systems, demonstrated through peptide self-assembly. SupraTITO learn...
Discovered via ArXiv
Research papers and preprints from arXiv.
Publisher: arxiv.org
ID: http://arxiv.org/abs/2610.01381v1 · Indexed about 2 hours ago