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Stress Analysis at the Molecular Level: A Forced Cucurbituril-Guest Dissociation Pathway

Changes in mechanical stresses in a tight-binding host-guest system were computed and visualized as the cationic was computationally pulled out of the cucurbituril host in a series of steps. A sharp conformational transition was observed as one of the guest's ammonium groups jumped through the...

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Bibliografiske detaljer
Hovedforfatter: Gilson, Michael K.
Format: Artigo
Sprog:Inglês
Udgivet: 2010
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC3686568/
https://ncbi.nlm.nih.gov/pubmed/23794959
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct900668k
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