An effective simulation of aqueous micellar aggregates by computational models

Journal of Computer-Aided Molecular Design

Volumn 19, Issue 4, 2005, Pages 259-269

  Angelini, Guido ^a   Cerichelli, Giorgio ^b   Cerritelli, Simona ^c   Pierini, Marco ^d   Siani, Gabriella ^a   Villani, Claudio ^d  

^a UNIVERSITY OF CHIETI   (Italy)

^b UNIVERSITY OF L'AQUILA   (Italy)

^c EPFL   (Switzerland)

^d SAPIENZA UNIVERSITY OF ROME   (Italy)

Author keywords

1H NMR shift prediction; Complexation induced shift; Micellar aggregates models; Molecular docking; Molecular recognition

Indexed keywords

AGGREGATES; COMPLEXATION; COMPUTATIONAL METHODS; MICELLES; MOLECULAR MODELING; MOLECULES;

1H-NMR SHIFT PREDICTION; AGGREGATE MODEL; BENZENE MOLECULES; COMPLEXATION INDUCED SHIFT; COMPUTATIONAL MODELLING; INTERACTION MODES; MICELLAR AGGREGATE MODEL; MICELLAR AGGREGATES; MODE LOCALIZATION; MOLECULAR DOCKING;

MOLECULAR RECOGNITION;

BENZENE; CETRIMIDE;

ANISOTROPY; ARTICLE; CALCULATION; CHEMICAL BINDING; CHEMICAL INTERACTION; COMPLEX FORMATION; COMPUTER PROGRAM; COMPUTER SYSTEM; DRUG STRUCTURE; HYDROGEN BOND; MATHEMATICAL COMPUTING; MICELLE; MICELLIZATION; PRIORITY JOURNAL; PROTON NUCLEAR MAGNETIC RESONANCE;

EID: 25844467617     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-005-4994-5     Document Type: Article

References (32)

1. Chasman D.I., Protein Struct., 417 (2003)
2. KB. Lipkowitz 2001 J. Chromatogr. A. 906 417 10.1016/ S0021-9673(00)00946-8 11215900
3. B.K. Shoichet S.L. Mc Govern B. Wai and J. Irwin 2002 Curr. Opin. Chem. Biol. 6 439 10.1016/S1367-5931(02)00339-3 12133718
4. M. Cui X. Huang X. Luo J.M. Briggs R. Ji K. Chem J. Shen and H. Jiang 2002 J. Med. Chem. 45 5249 10.1021/jm020082x 12431052
5. P. Burkhard V. Hommel M. Sanner and M.D. Walkinshaw 1999 J. Mol. Biol. 287 5 853 10.1006/jmbi.1999.2621 10222195
6. D.A. Gschwend A.C. Good and I.D. Kuntz 1996 J. Mol. Recogn. 9 2 175 10.1002/(SICI)1099-1352(199603)9:2<175::AID-JMR260>3.0.CO;2-D
7. K. B. Lipkowitz 2000 Acc. Chem. Res. 33 555 10.1021/ar980115w 10955986
8. Mittol, K.L. (Ed.) Micellization, Solubilization and Microemulsions, Vol. 1, Plenum Press, New York, 1997
9. Fendler, J. and Fendler, E., Catalysis in Micellar and Macromolecular Systems, Academic Press, New York, 1975
10. Wasan, D.T., Ginn, M.E. and Shah, D.O. (Eds.) Surfactants in Chemical/ Process Engineering, Dekker, New York, 1988
11. D.C. Herman J.F. Artiola and R.M. Miller 1995 Environ. Sci. Technol. 29 2280
12. G. Cerichelli S. Cerritelli M. Chiarini P. Maria De and A. Fontana 2002 Chem. Eur. J. 8 5204 10.1002/ 1521-3765(20021115)8:22<5204::AID-CHEM5204>3.0.CO;2-C
13. Kabir-ud-Din S. Kumar and P.S. Goyal 1996 Langmuir 12 1496 10.1021/la950677d
14. G.J. Duns L.W. Reeves D.W. Yang and D.S. Williams 1995 J. Colloid Interf. Sci. 173 261 10.1006/jcis.1995.1325
15. P. Mukerjee and J.R. Cardinal 1978 J. Phys. Chem. 82 1620 10.1021/ j100503a010
16. L. Pauling 1936 J. Chem. Phys. 4 673 10.1063/1.1749766
17. C.W. Haigh and R.B. Mallion 1980 Progr. Nucl. Magn. Reson. Spectrosc. 13 303 10.1016/0079-6565(79)80010-2
18. H. Stamm and H. Jäckel 1989 J. Am. Chem. Soc. 111 6544 10.1021/ ja00199a010
19. U. Fleisher W. Kutzelnigg P. Lazzaretti and V. Mühlenkamp 1994 J. Am. Chem. Soc. 116 5289
20. J.A. Pople 1956 J. Chem. Phys. 24 1111 10.1063/1.1742701
21. J.S. Wangh and R.W. Fessenden 1957 J. Am. Chem. Soc. 79 846 10.1021/ ja01561a017
22. C.E. Johnson and F.A. Bovey 1958 J. Chem. Phys. 29 101 10.1063/1.1744645
23. R. Abraham 1961 J. Mol. Phys. 4 145
24. R.J. Abraham and C.J. Medforth 1987 Magn. Reson. Chem. 25 432 10.1002/ mrc.1260250510
25. J.E. Cochran T.J. Parrott B.S. Withlock and H.W. Withlock 1992 J. Am. Chem. Soc. 114 2269 10.1021/ja00032a057
26. M.J. Schneider 1993 Ree. Trav. Chim. Pays-Bas 112 412
27. G. Cerichelli and G. Mancini 2000 Langmuir 16 182 10.1021/la990748z
28. S. Alcaro F. Gasparrini O. Iucani S. Mecucci D. Misiti M. Pierini and C. Villani 2000 J. Comput. Chem. 21 515 10.1002/ (SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5
29. C.D. Bruce M.L. Berkowitz L. Perera and M.D.E. Forbes 2002 J. Phys. Chem. B 106 3788 10.1021/jp013616z
30. D. P. Tieleman D. Spoel van der H. and J. C. Berendsen 2000 J. Phys. Chem. B, 104 6380
31. R.J. Abraham M. Canton M. Reid and L. Griffiths 2000 J. Chem. Soc., Perkin Trans. 2 803
32. Alkorta, I. and Elguero, J., New J. Chem., (1998) 381