How the water-soluble hemicarcerand incarcerates guests at room temperature decoded with modular simulations
Molecular dynamics simulation can reveal conformational dynamics of host-guest complexes, but simulating larger systems can be challenging. Here a modular approach allows simulation of a neocarcerand whose complexation is enabled by the guest-induced barrier for decomplexation.
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| Autores principales: | , |
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| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
Nature Portfolio
2021
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| Materias: | |
| Acceso en línea: | https://doaj.org/article/ee9fc3bdb3504feca42a7b8411a21741 |
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| Sumario: | Molecular dynamics simulation can reveal conformational dynamics of host-guest complexes, but simulating larger systems can be challenging. Here a modular approach allows simulation of a neocarcerand whose complexation is enabled by the guest-induced barrier for decomplexation. |
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