Thermodynamic Driving Forces of Guest Confinement in a Photoswitchable Cage

URN to cite this document:: urn:nbn:de:bvb:355-epub-452538
DOI to cite this document:: 10.5283/epub.45253

Juber, Selina

; Wingbermühle, Sebastian

; Nuernberger, Patrick

; Clever, Guido H.

; Schäfer, Lars V.

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Date of publication of this fulltext: 19 Mar 2021 06:18

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Abstract

Photoswitchable cages that confine small guest molecules inside their cavities offer a way to control the binding/unbinding process through irradiation with light of different wavelengths. However, a detailed characterization of the structural and thermodynamic consequences of photoswitching is very challenging to obtain by experiment alone. Thus, all-atom molecular dynamics (MD) simulations were ...