Hybrid quantum/classical docking of covalent and non-covalent ligands with Attracting Cavities
Abstract Ligand–protein docking aims to predict how a ligand binds to a biological macromolecule and is a fundamental technique in structure-based computer-aided drug design. However, accurately modeling covalent binding, metal coordination, and polarization effects remains challenging for classical...
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| Autors principals: | , , |
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| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
Nature Portfolio
2025-11-01
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| Col·lecció: | Scientific Reports |
| Matèries: | |
| Accés en línia: | https://doi.org/10.1038/s41598-025-24614-3 |
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