MD simulations of the binding of alcohols and diols by a calixarene in water: Connections between microscopic and macroscopic properties

Journal of Physical Chemistry B

Volumn 109, Issue 49, 2005, Pages 23579-23587

  Ghoufi, A ^a   Morel, J P ^a   Morel Desrosiers, N ^a   Malfreyt, P ^a  

^a CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; COMPUTER SIMULATION; HYDROGEN BONDS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; VAN DER WAALS FORCES;

CALIXARENE ACTIVITY; DESOLVATION; DIOLS;

ALCOHOLS;

EID: 30544448284     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp054925i     Document Type: Article

References (29)

1. Sansone, F.; Segura, M.; Ungaro, R. In Calixarenes 2001; Asfari, Z., Böhmer, V., Harrowfield, J., Vicens, J., Eds.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 2001; p 496.
2. Casnati, A.; Sciotto, D.; Arena, O. In Calixarenes 2001; Asfari, Z., Böhmer, V., Harrowfield, J., Vicens, J., Eds.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 2001; p 440.
3. Bonal, C.; Morel, J. P.; Morel-Desrosiers, N. J. Chem. Soc., Perkin. Trans. 2 2001, 1075.
4. Douteau-Guével, N.; Coleman, A. W.; Morel, J. P.; Morel-Desrosiers, N. J. Chem. Soc., Perkin. Trans. 2 1999, 629.
5. Douteau-Guével, N.; Perret, F.; Coleman, A. W.; Morel, J. P.; Morel-Desrosiers, N. J. Chem. Soc., Perkin. Trans. 2 2002, 524.
6. Perret, F.; Morel, J. P.; Morel-Desrosiers, N. Supramol. Chem. 2003, 15, 199.
7. Conway, B. E.; In Comprehensive Treatise of Electrochemistry, Volume 5, Thermodynamic and Transport Properties of Aqueous and Molten Electrolytes; Conway, B. E., Bockris, J. O'. M.; Yeager, E.; Eds.; Plenum Press: New York, 1983; Chapter 2.
8. Mendes, A.; Bonal, C.; Morel-Desrosiers, N.; Morel, J. P.; Malfreyt, P. J. Phys. Chem. B 2002, 106, 4516.
9. Ghoufi, A.; Morel, J. P.; Morel-Desrosiers, N.; Malfreyt, P. J. Phys. Chem. B 2004, 108, 5095.
10. Ghoufi, A.; Morel, J. P.; Morel-Desrosiers, N.; Malfreyt, P. J. Phys. Chem. B 2004, 108, 11744.
11. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M., Jr.; Ferguson, D. M.; Spellemer, D. M.; Fox, T.; Caldwell, J. W.; Kolleman, P. J. Am. Chem. Soc. 1995, 117, 5179.
12. Ryckaert, J. P.; Cicotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327.
13. Tobias, D. J.; Klein, M. L. J. Phys. Chem. 1996, 100, 6637.
14. Ota, N.; Brünger, A. T. Theor. Chem. Acc. 1997, 98, 171.
15. Jörgensen, W. L.; Chandrasekhar, J.; Madura, J. D. J. Chem. Phys. 1983, 79, 926.
16. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquid; Clarendon Press: Oxford, U.K., 1989
17. Smith, E. R. Proc. R. Soc. London, Ser. A 1981, 375, 475.
18. Scharff, J. P.; Mahjoubi, M.; Perrin, R. New J. Chem. 1991, 15, 883.
19. Arena, G.; Cali, R.; Lombardo, G. G.; Rizzarelli, E.; Sciotto, D.; Ungaro, R.; Casnati, A. Supramol. Chem. 1992, 1, 19.
20. Yoshida, I.; Yamamoto, N.; Sagara, F.; Ishii, D.; Ueno, D.; Shinkai, S. Bull. Chem. Soc. Jpn. 1992, 65, 1012.
21. Street, W. B.; Tildesley, D. J.; Saville, G. Mol. Phys. 1978, 35, 369.
22. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, A.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684.
23. Breneman, C. P.; Wiberg; K. B. J. Comput. Chem. 1990, 11, 361.
24. Schmit, M. W.; Baldridge, K. B.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. J.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 65, 14.
25. DL-POLY is a parallel molecular dynamics simulation package developed at the Daresbury Laboratory Project for Computer Simulation under the auspices of the EPSRC for the Collaborative Computational Project for Computer Simulation of Condensed Phases (CCP5) and the Advanced Research Computing Group (ARCG) at the Daresbury Laboratory.
26. McQuarrie, D. A. Statistical Mechanics; University Science Books: Sausalito, CA, 2000; p 264.
27. Lee, S. H.; Rasaiah, J. C. J. Chem. Phys. 1994, 101, 6964.
28. Lyubartsev, A. P.; Laasksonen, A. J. Phys. Chem. 1996, 100, 16410.
29. Hawlicka, E.; Swiatla-Wojcik, D. Phys. Chem. Chem. Phys. 2000, 2, 3175.