The lubricating role of water in the shuttling of rotaxanes† †Electronic supplementary information (ESI) available: Methods, structure of the rotaxane, free-energy calculation characterizing the isomerization of the ring-like molecule, free-energy landscape for the translation and conformational change of the ring in the rotaxane in vacuum, representative three-dimensional arrangements of the rotaxane in vacuum, rotation of the macrocycle along with translation, rotation of the terminal group of the dumbbell-like molecule accompanied with other movements in the rotaxane, one-dimensional free-energy decomposition, committor analysis, hydrogen bond analysis, boat–boat transformation of the macrocycle during the shuttling, solvent-accessible surface area (SASA) of the chain-like molecule along the transition coordinate in different solvents. Simulation parameters. See DOI: 10.1039/c7sc01593c Click here for additional data file.
نویسندگان
چکیده
Haohao Fu, Xueguang Shao, Christophe Chipot, and Wensheng Cai* Research Center for Analytical Sciences, College of Chemistry, Tianjin Key Laboratory of Biosensing and Molecular Recognition, Nankai University, Tianjin 300071, China Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Tianjin 300071, China State Key Laboratory of Medicinal Chemical Biology (Nankai University), Tianjin 300071, China Laboratoire International Associé Centre National de la Recherche Scientifique et University of Illinois at Urbana-Champaign, Unité Mixte de Recherche No. 7565, Université de Lorraine, B.P. 70239, 54506 Vandœuvre-lès-Nancy cedex, France Theoretical and Computational Biophysics Group, Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 Department of Physics, University of Illinois at Urbana−Champaign, 1110 West Green Street, Urbana, Illinois 61801, United States
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A Computational Study on the Stability of Dapdiamide D Conformers
The conformational analysis of the organic compounds specially the biologically active natural products has attracted the consideration of different research groups. Therefore, in the present study the MP2/6-311+g(d,p)//B3LYP/6-311+g(d,p) level of theory was used to study the conformations of dapdiamide D. The identity of interactions in selected conformers was studied using atom in molecule ap...
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