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| Hauptverfasser: | , , |
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| Format: | Preprint |
| Veröffentlicht: |
2026
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| Schlagworte: | |
| Online-Zugang: | https://arxiv.org/abs/2604.11060 |
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| _version_ | 1866910123380703232 |
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| author | Demange, Noé Strozecki, Yann Vial, Sandrine |
| author_facet | Demange, Noé Strozecki, Yann Vial, Sandrine |
| contents | In this paper, we propose a method to build molecular cages designed to capture a specific substrate. We model a cage as a graph of atoms with coordinates in space, and several constraints on their edges (degree, length and angle). We use a simple method to place binding patterns which are able to interact with certain parts of the substrate. We then propose an algorithm which considers all possible ways of connecting these binding patterns and try to construct the smallest possible molecular paths realizing these connections. We investigate many variants of our method in order to obtain the most efficient algorithm, able to build cages of more than a hundred atoms. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_11060 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Computational Generation of Substrate-Specific Molecular Cages Demange, Noé Strozecki, Yann Vial, Sandrine Data Structures and Algorithms Chemical Physics In this paper, we propose a method to build molecular cages designed to capture a specific substrate. We model a cage as a graph of atoms with coordinates in space, and several constraints on their edges (degree, length and angle). We use a simple method to place binding patterns which are able to interact with certain parts of the substrate. We then propose an algorithm which considers all possible ways of connecting these binding patterns and try to construct the smallest possible molecular paths realizing these connections. We investigate many variants of our method in order to obtain the most efficient algorithm, able to build cages of more than a hundred atoms. |
| title | Computational Generation of Substrate-Specific Molecular Cages |
| topic | Data Structures and Algorithms Chemical Physics |
| url | https://arxiv.org/abs/2604.11060 |