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

หน่วยงาน Nanyang Technological University, Singapore

รายละเอียด

ชื่อเรื่อง : Working mechanism for a redox switchable molecular machine based on cyclodextrin : a free energy profile approach
นักวิจัย : Zhang, Qiong , Tu, Yaoquan , Tian, He , Zhao, Yanli , Stoddart, J. Fraser , Ågren, Hans
คำค้น : DRNTU::Engineering::Materials::Microelectronics and semiconductor materials::Nanoelectronics and interconnects.
หน่วยงาน : Nanyang Technological University, Singapore
ผู้ร่วมงาน : -
ปีพิมพ์ : 2553
อ้างอิง : 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. , 1520-6106 , http://hdl.handle.net/10220/7047 , http://dx.doi.org/10.1021/jp102834k , 159763
ที่มา : -
ความเชี่ยวชาญ : -
ความสัมพันธ์ : The Journal of physical chemistry B
ขอบเขตของเนื้อหา : -
บทคัดย่อ/คำอธิบาย :

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.

บรรณานุกรม :
Zhang, Qiong , Tu, Yaoquan , Tian, He , Zhao, Yanli , Stoddart, J. Fraser , Ågren, Hans . (2553). Working mechanism for a redox switchable molecular machine based on cyclodextrin : a free energy profile approach.
    กรุงเทพมหานคร : Nanyang Technological University, Singapore.
Zhang, Qiong , Tu, Yaoquan , Tian, He , Zhao, Yanli , Stoddart, J. Fraser , Ågren, Hans . 2553. "Working mechanism for a redox switchable molecular machine based on cyclodextrin : a free energy profile approach".
    กรุงเทพมหานคร : Nanyang Technological University, Singapore.
Zhang, Qiong , Tu, Yaoquan , Tian, He , Zhao, Yanli , Stoddart, J. Fraser , Ågren, Hans . "Working mechanism for a redox switchable molecular machine based on cyclodextrin : a free energy profile approach."
    กรุงเทพมหานคร : Nanyang Technological University, Singapore, 2553. Print.
Zhang, Qiong , Tu, Yaoquan , Tian, He , Zhao, Yanli , Stoddart, J. Fraser , Ågren, Hans . Working mechanism for a redox switchable molecular machine based on cyclodextrin : a free energy profile approach. กรุงเทพมหานคร : Nanyang Technological University, Singapore; 2553.