How many conformers of the 1,2,3-propanetriol triacetate are present in gas phase and in aqueous solution ?

Tetrahedron

Volumn 52, Issue 2, 1996, Pages 677-686

  Papageorgiou, Dimitris G ^a   Demetropoulos, Ioannis N ^a   Lagaris, Isaac E ^a   Papadimitriou, Panos T ^b  

^a UNIVERSITY OF IOANNINA   (Greece)

^b Data Control Systems Ltd   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

TRIACETIN; TRIACYLGLYCEROL;

ARTICLE; COMPUTER SIMULATION; DRUG STRUCTURE; MOLECULAR DYNAMICS; PRIORITY JOURNAL;

EID: 0030071517     PISSN: 00404020     EISSN: None     Source Type: Journal    
DOI: 10.1016/0040-4020(95)00918-3     Document Type: Article

References (33)

1. Venable, R. M.; Zhang, Y.; Hardy, B. J.; Pastor, R. W. Science 1993, 262, 223-226.
2. Howard, A. E.; Kollman, P. A. J. Med. Chem. 1988, 31, 1669-1675.
3. Demetropoulos, I. N.; Gresh, N. J. Comp. Aid. Mol. Des. 1991, 5, 81-94.
4. Vasquez, M.; Nemethy, G.; Scheraga, H. A. Chem. Rev. 1994, 94, 2183-2239.
5. Brooks, C. L.; Case, D. A. Chem. Rev. 1993, 93, 2487-2502.
6. Saunders, M. J. Am. Chem. Soc. 1987, 109, 3150-3152.
7. Allinger, N. L. J. Am. Chem. Soc. 1977, 99, 8127-8134.
8. QCPE program MM2 (87), Indiana University, Bloomington, IN.
9. Evangelakis, G. A.; Rizos, J. P.; Lagaris, I. E.; Demetropoulos, I. N. Comput. Phys. Commun. 1987, 46, 401-415.
10. Papageorgiou, D. G.; Chassapis, C. S.; Lagaris, I. E. Comput. Phys. Commun. 1989, 52, 241-247.
11. Chassapis, C. S.;. Papageorgiou, D. G.; Lagaris, I. E. Comput. Phys. Commun. 1989, 52, 223-239.
12. Fletcher, R. Practical Methods of Optimization; John Willey. New York. 1980; pp. 38-45, 63-69.
13. Dennis, J. E.; Schnabel, R. B. Numerical Methods for Unconstrained Optimization and Nonlinear Equations; Prentice-Hall. Englewood Cliffs, New Jersey. 1983. pp. 198-203.
14. Saunders, M. J. Comp. Chem. 1989, 10, 203-208.
15. A new improved version of Merlin (to be published) has been used in this work.
16. Saunders, M.; Houk, K. N.; Wu, Y. D.; Still, W. C.; Lipton, M.; Chang, G.; Guida, W. C. J. Am. Chem. Soc. 1990, 112, 1419-1429.
17. Goto, H.; Osawa, E. J. Chem. Soc. Perkin Trans. 1993, 2, 187-198.
18. Kollman, P. A. ; Merz, Jr. K. M. Acc. Chem. Res. 1990, 23, 246-252.
19. Dupuis, M.; Watts, J. D.; Villar, H. D.; Hurst, G. J. B. Comput. Phys. Commun. 1989, 52, 415-425.
20. Mirkin, N. G. ; Krimm, S. J. Am. Chem. Soc. 1991, 113, 9742-9747.
21. Boys, S. F.; Bernandi, F. Mol. Phys. 1970, 19, 553-563.
22. IUPAC - IUB Commission on Biological Nomenclature. Eur. J. Biochem. 1977, 79, 11.
23. Teppen, B. J.; Cao, M.; Frey, R. F.; van Alsenoy, C.; Miller, D. M.; Schafer, L. J. Mol. Struct. (Theochem) 1994, 314, 169-190.
24. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. J. Comp. Chem. 1983, 4, 187-217.
25. Woodman, A. L.; Adicoff, A. J. Chem. Eng. Data 1963, 8, 241.
26. Engelsen, S. B.; Brady, J. W.; Sherbon, J. W. J. Agric. Food Chem. 1994, 42, 2099-2107.
27. Gotch, A. J.; Zwier, T. S. J. Chem. Phys. 1992, 96, 3388-3401.
28. Blair, J. T.; Westbrook, J. D.; Levy, R. M.; Krogh-Jespersen, K. Chem. Phys. Lett. 1989, 154, 531-535.
29. Aleksandrov, V.V.; Kern, A. P.; Larina, T. V.; Lebed, Y. I.; Shikhman, E. L. Russ. J. Phys. Chem. 1991, 65, 107.
30. Govil, G.; Hoshur, R. V.; Saran, A. Chem. Phys. Lipids 1978, 21, 77-96.
31. Hosur, R. V.; Govil, G. Org. Magn. Reson. 1981, 17, 71-73.
32. Kosugi, Y.; Matsubara, K. J. Jpn. Oil Chem. Soc. (Yukagaku) 1989, 38, 415-420.
33. Goto, H.; Osawa, E.; Yamato, M. Tetrahedron 1993, 49, 387-396.