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Working mechanism for a redox switchable molecular machine based on cyclodextrin : a free energy profile approach

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Working mechanism for a redox switchable molecular machine based on cyclodextrin : a free energy profile approach

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dc.contributor.author Zhang, Qiong
dc.contributor.author Tu, Yaoquan
dc.contributor.author Tian, He
dc.contributor.author Zhao, Yanli
dc.contributor.author Stoddart, J. Fraser
dc.contributor.author Ågren, Hans
dc.date.accessioned 2011-09-13T06:19:39Z
dc.date.available 2011-09-13T06:19:39Z
dc.date.copyright 2010
dc.date.issued 2011-09-13
dc.identifier.citation Zhang, Q., Tu, Y., Tian, H., Zhao, Y. L., Stoddart, J. F., & Ågren, H. (2010). Working mechanism for a redox switchable molecular machine based on cyclodextrin : a free energy profile approach. The journal of physical chemistry B, 114(19), 6561-6566.
dc.identifier.issn 1520-6106
dc.identifier.uri http://hdl.handle.net/10220/7047
dc.description.abstract This paper reports the working mechanism for a redox-responsive bistable [2]rotaxane incorporating an R-cyclodextrin (R-CD) ring (J. Am. Chem. Soc. 2008, 130, 11294-11296), based on free energy profiles obtained from all-atom molecular dynamics simulations. Employing an umbrella sampling technique, the free energy profiles (potential of mean force, PMF) were calculated for the shuttling motion of the R-CD ring between a tetrathiafulvalene (TTF) recognition site and a triazole (TZ) unit on the dumbbell of the rotaxane for three oxidation states (0, +1, +2) of the TTF unit. These calculated free energy profiles verified the experimentally observed binding preference for each state. Analysis of the free energy components reveals that, for these R-CD-based rotaxanes with charged TTF units, the real driving force for the shuttling in the oxidized states is actually the interactions between water and the rotaxane components, which overwhelms the attractive interactions between the R-CD ring and the charged dumbbell. In this work, we put forward a feasible approach to correctly describe the complexation behavior of CD with charged species, that is, free energy profiles obtained from all-atom molecular dynamics simulation.
dc.format.extent 6 p.
dc.language.iso en
dc.relation.ispartofseries The Journal of physical chemistry B
dc.rights © 2010 American Chemical Society
dc.subject DRNTU::Engineering::Materials::Microelectronics and semiconductor materials::Nanoelectronics and interconnects.
dc.title Working mechanism for a redox switchable molecular machine based on cyclodextrin : a free energy profile approach
dc.type Journal Article
dc.contributor.school School of Physical and Mathematical Sciences
dc.identifier.doi http://dx.doi.org/10.1021/jp102834k
dc.description.version None of the above
dc.identifier.rims 159763

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