Informace o publikaci
PROPTIMUS LIVE: local constrained α-carbon optimization of proteins
| Autoři | |
|---|---|
| Rok publikování | 2026 |
| Druh | Recenzovaný odborný článek |
| Časopis / Zdroj | Nucleic Acids Research |
| Fakulta / Pracoviště MU | |
| Citace | |
| www | https://academic.oup.com/nar/advance-article/doi/10.1093/nar/gkag511/8687947 |
| Doi | https://doi.org/10.1093/nar/gkag511 |
| Klíčová slova | Protein structure optimization; Alpha-carbon optimization |
| Přiložené soubory | |
| Popis | High-quality protein structures are essential for a wide range of computational chemistry applications. While experimental methods and predictive algorithms provide high-accuracy positions of protein residues relative to one another, the local quality of these structures, including bond lengths, angles, and individual atom positions, often lacks the same level of precision. To address this, we developed PROPTIMUS LIVE, a web application offering local constrained ?-carbon optimization of protein structures. PROPTIMUS LIVE is powered by the QM-accurate, physics-based GFN-Force-Field and accelerated using a divide-and-conquer approach, allowing typical optimizations to finish within minutes. Optimized structures can be visualized and investigated directly via the integrated Mol* Viewer. The service is freely available at https://proptimus.ceitec.cz/live with no login required, including for commercial use. |
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