Spatial arrangement of α-cyclodextrins in a rotaxane. Insights from free-energy calculations

Journal of Physical Chemistry B

Volumn 112, Issue 17, 2008, Pages 5268-5271

  Yu, Yanmin ^a   Cai, Wensheng ^b   Chipot, Christophe ^c   Sun, Tingting ^b   Shao, Xueguang ^b  

^a BEIJING UNIVERSITY OF TECHNOLOGY   (China)

^b NANKAI UNIVERSITY   (China)

^c NANCY UNIVERSITÉ   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CHAINS; CYCLODEXTRINS; FREE ENERGY; GASES; MOLECULAR DYNAMICS; MOLECULAR ELECTRONICS; MOLECULES; POLYETHYLENE GLYCOLS; SOLUTIONS;

ELECTROSTATIC CONTRIBUTIONS; FREE ENERGY PERTURBATION; FREE-ENERGY CALCULATIONS; FREE-ENERGY DIFFERENCE; HYDROGEN BONDING INTERACTIONS; HYDROGEN-BOND FORMATION; INTERMOLECULAR HYDROGEN BONDS; MOLECULAR DYNAMICS SIMULATIONS;

HYDROGEN BONDS;

EID: 47149107396     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp711413a     Document Type: Article

References (27)

1. Nepogodiev, S. A.; Stoddart, J. F. Chem. Rev. 1998, 98, 1959-1976.
2. Wenz, G.; Han, B. H.; Müller, A. Chem. Rev. 2006, 106, 782-817.
3. Harada, A. Acc. Chem. Res. 2001, 34, 456-464.
4. Shigekawa, H.; Miyake, K.; Sumaoka, J.; Harada, A.; Komiyama, M. J. Am. Chem. Soc. 2000, 122, 5411-5412.
5. Pease, A. R.; Jeppesen, J. O.; Stoddart, J. F.; Luo, Y.; Collier, C. K.; Heath, J. R. Acc. Chem. Res. 2001, 34, 433-444.
6. Ballardini, R.; Balzani, V.; Credi, A.; Gandolfi, M. T.; Venturi, M. Acc. Chem. Res. 2001, 34, 445-455.
7. Schalley, C. A.; Beizai, K.; Vögtle, F. Acc. Chem. Res. 2001, 34, 465-476.
8. Eliadou, K; Yannakopoulou, K.; Rontoyianni, A.; Mavridis I. M. J. Org. Chem. 1999, 64, 6217-6226.
9. Harada, A.; Kamachi, M. Macromolecules 1990, 23, 2821-2823.
10. Harada, A.; Li, J.; Kamach, M. Nature 1992, 356, 325-327.
11. Harada, A.; Li, J.; Kamachi, M. J. Am. Chem. Soc. 1994, 116, 3192-3196.
12. Peet, J.; Rusa, C. C.; Hunt, M. A.; Tonelli, A. E.; Balik, C. M. Macromolecules 2005, 38, 537-541.
13. Pozuelo, J.; Mendicuti, F.; Mattice, W. L. Macromolecules 1997, 30, 3685-3690.
14. Miyake, K.; Yasuda, S.; Harada, A.; Sumaoka, J.; Komiyama, M.; Shigekawa, H. J. Am. Chem. Soc. 2003, 125, 5080-5085.
15. Udachin, K. A.; Wilson, L. D.; Ripmeester, J. A. J. Am. Chem. Soc. 2000, 122, 12375-12376.
16. Zwanzig, R. W. J. Chem. Phys. 1954, 22, 1420-1426.
17. Manor, P. C.; Saenger, W. J. Am. Chem. Soc. 1974, 96, 3630-3639.
18. Accelrys Inc., Insight II User Guide; San Diego: Accelrys Software Inc., 2005.
19. Phillips, J. C.; Braun, R.; Wang, W.; Gumbart, J.; Tajkhorshid, E.; Villa, E.; Chipot C.; Skeel, R. D.; Kale L.; Schulten, K. J. Comput. Chem. 2005, 26, 1781-1802.
20. MacKerell, A. D., Jr.; Bashford, D.; Bellott, R. L.; Dunbrack, R. L., Jr.; Evanseck, J. D.; Field, M. J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, F. T. K.; Mattos, C.; Michnick, S.; Ngo, T.; Nguyen, D. T.; Prodhom, B.; Reiher, W. E., III; Roux, B.; Schlenkrich, M.; Smith, J. C.; State, R.; Straub, J.; Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. J. Phys. Chem. B. 1998, 102, 3586-3616.
21. Jorgensen, W. L.; Chandrsekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926-935.
22. Feller, S. E.; Zhang, Y.; Pastor, R. W.; Brooks, B. R. J. Chem. Phys. 1995, 103, 4613-4621.
23. Darden, T. A.; York, D. M.; Pedersen, L. G. J. Chem. Phys. 1993, 98, 10089-10092.
24. Gao, J.; Kuczera, K.; Tidor, B.; Karplus, M. Science 1989, 244, 1069-1072.
25. Chipot, C., Pohorille, A., Eds, Free Energy Calculations: Theory and Applications in Chemistry and Biology; Springer: Berlin, 2007.
26. Li, X. S.; Liu, L.; Mu, T. W.; Guo, Q. X. Monatsh. Chem. 2000, 131, 849-855.
27. Bonnet, P.; Jaime, C.; Morin-Allory, L. J. Org. Chem. 2002, 67, 8602-8609.