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Thermodynamic Driving Forces of Guest Confinement in a Photoswitchable Cage

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Juber, Selina ; Wingbermühle, Sebastian ; Nuernberger, Patrick ; Clever, Guido H. ; Schäfer, Lars V.
License: Creative Commons: Attribution-Noncommercial 3.0
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Date of publication of this fulltext: 19 Mar 2021 06:18


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 ...


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