Ab initio and DFT cation affinity study of selected neurosteroids

Journal of Molecular Structure: THEOCHEM

Volumn 723, Issue 1-3, 2005, Pages 85-93

  Morrison, Anthony A ^a   Paul, Mitchell C ^a   Parsons, Carl H ^b   Calford, Mike B ^b   Von Nagy Felsobuki, Ellak I ^a  

^a UNIVERSITY OF NEWCASTLE   (Australia)

^b UNIVERSITY OF NEWCASTLE   (Australia)

Author keywords

Ab initio; Cation affinities; Neurosteroids; Optimized geometries

Indexed keywords

EID: 18244397687     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.02.019     Document Type: Article

References (36)

1. W.J. Hehre, L. Radom, P.v.R. Schleyer, and J.A. Pople Ab initio Molecular Orbital Theory 1986 Wiley New York
2. K. Raghavachari, and L.A. Curtiss J. Cioslowski Quantum Mechanical Prediction of Thermochemical Data 2001 Kluwer Dordrecht
3. J.M.L. Martin, and G. de Oliveria J. Chem. Phys. 111 1999 1843
4. A.D. Boese, M. Oren, A. Atasoylu, J.M.L. Martin, M. Kallay, and J. Gauss J. Chem. Phys. 120 2004 4129
5. B.J. Smith P.v.R. Schleyer Encyclopedia of Computational Chemistry vol. 3 1998 Wiley New York
6. A.D. Becke J. Phys. Chem. 96 1992 2155
7. J.H. Lazarus, and K.J. Collard Endocrine and Metabolic Effects of Lithium 1986 Plenum Press New York
8. S.J. Lippard, and J.M. Berg Principles of Bioinorganic Chemistry 1994 University Science Books California
9. A.A. Morrison, M.C. Paul, C.H. Parsons, M.B. Calford, E.I. von Nagy-Felsobuki, Cation Affinity of Neurosteroids: Molecular Orbital Calculations and In-vitro ESI-MS Measurements, Abstract P56, Australian Neurosience Society, 24th Annual Meeting, Melbourne, 2004.
10. B.A. Cerda, S. Hoyau, G. Ohanessian, and C. Wesdemiotis J. Am. Chem. Soc. 120 1998 2437
11. R. Sudha, M. Pandfa, J. Chandrasekhar, and P. Balaram Chem. Eur. J. 8 2002 4980
12. L.M. Teesch, R.C. Orlando, and J. Adams J. Am. Chem. Soc. 113 1991 3668
13. R.M. Pope, N. Shen, S.A. Hofstadler, and D.V. Dearden Int. J. Mass Spectrom. Ion Process. 175 1998 179
14. Y.-C. Ma, and H.-Y. Kim Am. Soc. Mass. Spectrom. 8 1997 1010
15. E. Plessart-Scheiss, and E.E. Baulieu Brain Res. Rev. 37 2001 133
16. B.I. Kanner Biochim Biophys Acta 726 1983 293
17. C. Kubli-Garfias J. Mol. Struct. (Theochem) 425 1998 171
18. C. Kubli-Garfias J. Steroid Biochem. 82 2002 385
19. C. Kubli-Garfias Int. J. Quant. Chem. 67 1998 329
20. C. Kubli-Garfias Int. J. Quant. Chem. 71 1999 433
21. M. Vallee, J.D. Rivera, F. Koob, R.H. Purdy, and R.L. Fitzgerald Anal. Biochem. 287 2000 153
22. H.L.J. Makin Biochemistry of Steroid Hormones 1975 Blackwell Scientific Publications Oxford
23. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople, Gaussian 03, Revision A.1, Gaussian, Inc., Pittsburgh PA, 2003.
24. P. Robel, Y. Akwa, C. Corpechot, Z.Y. Hu, I. Jung-Testas, K. Kabbaddj, C. Le Goascogne, R. Morfin, C. Vourc'h, J. Young, and E.E. Baulieu M. Motta Brain Endocrinology 1991 Raven New York
25. D. Cremer P.v.R. Schleyer Encyclopedia of Computational Chemistry vol. 3 1998 Wiley New York
26. B. Ma, J. Lii, H.F. Schaefer, and L. Allinger J. Phys. Chem. 100 1996 8763
27. H. Campsteyn, L. Dupont, and O. Dideberg Acta. Crystallogr. B28 1972 3032
28. W.L. Duax, and D.A. Norton Atlas of Steroid Structure vol. 1 1975 IFI/Plenum Press New York
29. W.L. Duax, and D.A. Norton Atlas of Steroid Structure vol. 1 1975 IFI/Plenum Press New York pp. 258-260
30. P.J. Roberts, R.C. Pettersen, G.M. Sheldrick, N.W. Isaacs, and O. Kennard J. Chem. Soc. Perkin II 1973 1978
31. A.A. Morrison, M.C. Paul, C.H. Parson, M.B. Calford, and E.I. von Nagy-Felsobuki Data Base 2004
32. E.I. von Nagy-Felsobuki, and K. Kimura J. Phys. Chem. 94 1990 8041
33. L.A. Curtiss, K. Raghavachari, P.C. Redfern, and J.A. Pople Chem. Phys. Lett. 270 1997 419
34. G. Aylward, and T. Findlay SI Chemical Data Book third ed. 1994 Wiley Brisbane
35. J.E. Del Bene Chem. Phys. 40 1979 329
36. R.H. Staley, and J.L. Beuchamp J. Am. Chem. Soc. 97 1975 5920