How do α-cyclodextrins self-organize on a polymer chain?

Journal of Physical Chemistry C

Volumn 116, Issue 33, 2012, Pages 17913-17918

  Liu, Peng ^a   Chipot, Christophe ^b,c   Shao, Xueguang ^a   Cai, Wensheng ^a  

^a NANKAI UNIVERSITY   (China)

^b UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^c UNIVERSITÉ DE LORRAINE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CDS; CYCLIC COMPOUNDS; CYCLIC MOLECULES; FREE-ENERGY CALCULATIONS; LATTICE CHAINS; LATTICE MODELS; MONTE CARLO SIMULATION; POLYMER CHAINS; POLYROTAXANES; SELF-ORGANIZE; SPATIAL ARRANGEMENTS; SUPRAMOLECULAR ASSEMBLIES; THEORETICAL FRAMEWORK;

CHEMICAL COMPOUNDS; CONFORMATIONS; CYCLODEXTRINS; DIMERIZATION; HYDROGEN BONDS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; POLYETHYLENE GLYCOLS; SELF ASSEMBLY;

FREE ENERGY;

EID: 84867756979     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp304035q     Document Type: Article

References (44)

1. Collier, C. P.; Wong, E. W.; Belohradsky, M.; Raymo, F. M.; Stoddart, J. F.; Kuekes, P. J.; Williams, R. S.; Heath, J. R. Science 1999, 285, 391-394.
2. Balzani, V.; Gomez-Lopez, M.; Stoddart, J. F. Acc. Chem. Res. 1998, 31, 405-414.
3. Pease, A. R.; Jeppesen, J. O.; Stoddart, J. F.; Luo, Y.; Collier, C. P.; Heath, J. R. Acc. Chem. Res. 2001, 34, 433-444.
4. Harada, A.; Li, J.; Kamachi, M. Nature 1992, 356, 325-327.
5. Harada, A.; Kamachi, M. Macromolecules 1990, 23, 2821-2823.
6. Wu, Y.-L.; Li, J. Angew. Chem., Int. Ed. 2009, 48, 3842-3845.
7. Ooya, T.; Choi, H. S.; Yamashita, A.; Yui, N.; Sugaya, Y.; Kano, A.; Maruyama, A.; Akita, H.; Ito, R.; Kogure, K.; Harashima, H. J. Am. Chem. Soc. 2006, 128, 3852-3853.
8. Harada, A.; Li, J.; Kamachi, M. J. Am. Chem. Soc. 1994, 116, 3192-3196.
9. Miyake, K.; Yasuda, S.; Harada, A.; Sumaoka, J.; Komiyama, M.; Shigekawa, H. J. Am. Chem. Soc. 2003, 125, 5080-5085.
10. Shigekawa, H.; Miyake, K.; Sumaoka, J.; Harada, A.; Komiyama, M. J. Am. Chem. Soc. 2000, 122, 5411-5412.
11. Bonnet, P.; Jaime, C.; Morin-Allory, L. J. Org. Chem. 2001, 66, 689-692.
12. Nascimento, C. S.; Anconi, C. P. A.; Dos Santos, H. F.; De Almeida, W. B. J. Phys. Chem. A 2005, 109, 3209-3219.
13. Bonnet, P.; Jaime, C.; Morin-Allory, L. J. Org. Chem. 2002, 67, 8602-8609.
14. Yu, Y.; Cai, W.; Chipot, C.; Sun, T.; Shao, X. J. Phys. Chem. B 2008, 112, 5268-5271.
15. Tallury, S. S.; Smyth, M. B.; Cakmak, E.; Pasquinelli, M. A. J. Phys. Chem. B 2012, 116, 2023-2030.
16. Chipot, C., Pohorille, A., Eds. Free Energy Calculations: Theory and Applications in Chemistry and Biology; Springer: Berlin, 2007.
17. Lelievre, T.; Rousset, M.; Stoltz, G. Free Energy Computations: A Mathematical Perspective; Imperial College Press: London, 2010.
18. Rodriguez-Gomez, D.; Darve, E.; Pohorille, A. J. Chem. Phys. 2004, 120, 3563-3578.
19. Darve, E.; Rodriguez-Gomez, D.; Pohorille, A. J. Chem. Phys. 2008, 128, 144120-13.
20. Henin, J. D.; Chipot, C. J. Chem. Phys. 2004, 121, 2904-2914.
21. Chipot, C.; Henin, J. D. J. Chem. Phys. 2005, 123, 244906-.
22. Ising, E. Z. Phys. A: Hadrons Nucl. 1925, 31, 253-258.
23. Brush, S. G. Rev. Mod. Phys. 1967, 39, 883-893.
24. Hingerty, B.; Saenger, W. J. Am. Chem. Soc. 1976, 98, 3357-3365.
25. Insight II User Guide; Accelrys Software Inc.: San Diego, CA, 2005.
26. 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.
27. MacKerell, A. D.; Bashford, D.; Bellott, M.; Dunbrack, R. L.; Evanseck, J. D.; Field, M. J.; Fischer, S.; Gao, J.; Guo, H.; Ha, S.; Joseph-McCarthy, D.; Kuchnir, L.; Kuczera, K.; Lau, T. K.; Mattos, C.; Michnick, S.; Ngo, T.; Nguyen, D. T.; Prodhom, B.; Reiher, W. E., III; Roux, B.; Schlenkrich, M.; Smith, J. C.; Stote, R.; Straub, J.; Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. J. Phys. Chem. B 1998, 102, 3586-3616.
28. Kuttel, M.; Brady, J. W.; Naidoo, K. J. J. Comput. Chem. 2002, 23, 1236-1243.
29. Hatcher, E. R.; Guvench, O.; MacKerell, A. D. J. Chem. Theory Comput. 2009, 5, 1315-1327.
30. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926-935.
31. Feller, S. E.; Zhang, Y.; Pastor, R. W.; Brooks, B. R. J. Chem. Phys. 1995, 103, 4613-4621.
32. Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327-341.
33. Darden, T.; York, D.; Pedersen, L. J. Chem. Phys. 1993, 98, 10089-10092.
34. Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graphics 1996, 14, 33-38.
35. Henin, J.; Fiorin, G.; Chipot, C.; Klein, M. L. J. Chem. Theory Comput. 2010, 6, 35-47.
36. Jonkheijm, P.; van der Schoot, P.; Schenning, A. P. H. J.; Meijer, E. W. Science 2006, 313, 80-83.
37. Tanaka, S.; Scheraga, H. A. Proc. Natl. Acad. Sci. U. S. A. 1977, 74, 1320-1323.
38. Hao, M.; Scheraga, H. A. J. Phys. Chem. 1996, 100, 14540-14548.
39. Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H.; Teller, E. J. Chem. Phys. 1953, 21, 1087-1092.
40. Bolhuis, P. G.; Chandler, D.; Dellago, C.; Geissler, P. L. Annu. Rev. Phys. Chem. 2002, 53, 291-318.
41. Bolhuis, P. G.; Dellago, C.; Chandler, D. Proc. Natl. Acad. Sci. U. S. A. 2000, 97, 5877-5882.
42. Pan, A. C.; Sezer, D.; Roux, B. J. Phys. Chem. B 2008, 112, 3432-3440.
43. Liu, P.; Chipot, C.; Shao, X.; Cai, W. J. Phys. Chem. C 2012, 116, 4471-4476.
44. Shrake, A.; Rupley, J. A. J. Mol. Biol. 1973, 79, 351-371.