dc.contributor.authorZhang, Qiong
dc.contributor.authorTu, Yaoquan
dc.contributor.authorTian, He
dc.contributor.authorZhao, Yanli
dc.contributor.authorStoddart, J. Fraser
dc.contributor.authorÅgren, Hans
dc.identifier.citationZhang, 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.en_US
dc.description.abstractThis 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.en_US
dc.format.extent6 p.en_US
dc.relation.ispartofseriesThe Journal of physical chemistry Ben_US
dc.rights© 2010 American Chemical Societyen_US
dc.subjectDRNTU::Engineering::Materials::Microelectronics and semiconductor materials::Nanoelectronics and interconnects
dc.titleWorking mechanism for a redox switchable molecular machine based on cyclodextrin : a free energy profile approachen_US
dc.typeJournal Article
dc.contributor.schoolSchool of Physical and Mathematical Sciencesen_US
dc.description.versionNone of the aboveen_US

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