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: Katherine G. McFerrin, Yuan-Ping Pang
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2021
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Acceso en línea:https://doaj.org/article/ee9fc3bdb3504feca42a7b8411a21741
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