Computational design of polypeptide-based compartments for synthetic cells
A virtual screen combining molecular simulations, alchemical calculations, Gaussian process regression, and Bayesian optimization discovers elastin-like polypeptides predicted to form stable bilayer vesicles for synthetic cells.
Authors
- Yongkang Xi (ORCID: https://orcid.org/0009-0001-0290-4850)
- Andrew L. Ferguson (ORCID: https://orcid.org/0000-0002-8829-9726)
- Jianming Mao
- Armin Shayesteh Zadeh (ORCID: https://orcid.org/0000-0002-9989-6710)
- Allen P. Liu (ORCID: https://orcid.org/0000-0002-0309-7018)
Institutions
- University of Michigan (US)
- University of Chicago (US)
Publication Details
- Journal
- Digital Discovery
- Published
- 2025-11-12
- DOI
- https://doi.org/10.1039/d5dd00291e
- Primary Topic
- Connective tissue disorders research
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Science Foundation
- National Centre for Supercomputing Applications
- University of Illinois at Urbana-Champaign
- Division of Materials Research
- Office of Advanced Cyberinfrastructure
- Division of Chemistry
- Army Research Office