-
1
-
-
15144343497
-
-
For introductions to nicotine pharmacology and the interest in nicotinic agonists and antagonists, see: Bannon, A. W., et al. Science 1998, 279, 77-81. Holladay, M. W.; Dart, M. J.; Lynch, J. K. J. Med. Chem. 1997, 40, 4169-4194. Elgen, R. M.; Hunter, J. C.; Dray, A. Trends Pharm. Sci. 1999, 20, 337-342.
-
(1998)
Science
, vol.279
, pp. 77-81
-
-
Bannon, A.W.1
-
2
-
-
0031450275
-
-
For introductions to nicotine pharmacology and the interest in nicotinic agonists and antagonists, see: Bannon, A. W., et al. Science 1998, 279, 77-81. Holladay, M. W.; Dart, M. J.; Lynch, J. K. J. Med. Chem. 1997, 40, 4169-4194. Elgen, R. M.; Hunter, J. C.; Dray, A. Trends Pharm. Sci. 1999, 20, 337-342.
-
(1997)
J. Med. Chem.
, vol.40
, pp. 4169-4194
-
-
Holladay, M.W.1
Dart, M.J.2
Lynch, J.K.3
-
3
-
-
0032769919
-
-
For introductions to nicotine pharmacology and the interest in nicotinic agonists and antagonists, see: Bannon, A. W., et al. Science 1998, 279, 77-81. Holladay, M. W.; Dart, M. J.; Lynch, J. K. J. Med. Chem. 1997, 40, 4169-4194. Elgen, R. M.; Hunter, J. C.; Dray, A. Trends Pharm. Sci. 1999, 20, 337-342.
-
(1999)
Trends Pharm. Sci.
, vol.20
, pp. 337-342
-
-
Elgen, R.M.1
Hunter, J.C.2
Dray, A.3
-
4
-
-
0001616854
-
-
(a) Barlow, R. B.; Howard, J. A. K.; Johnson, O. Acta Crystallogr. 1986, C42, 853-856.
-
(1986)
Acta Crystallogr.
, vol.C42
, pp. 853-856
-
-
Barlow, R.B.1
Howard, J.A.K.2
Johnson, O.3
-
5
-
-
0038736252
-
-
(b) Koo, C. H.; Kim, H. S. Daehan Hwahak Hwoejee 1965, 9, 134-141. Koo, C. H.; Kim, H. S. Chem. Abstr. 1966, 64, 6431e.
-
(1965)
Daehan Hwahak Hwoejee
, vol.9
, pp. 134-141
-
-
Koo, C.H.1
Kim, H.S.2
-
6
-
-
4243494243
-
-
(b) Koo, C. H.; Kim, H. S. Daehan Hwahak Hwoejee 1965, 9, 134-141. Koo, C. H.; Kim, H. S. Chem. Abstr. 1966, 64, 6431e.
-
(1966)
Chem. Abstr.
, vol.64
-
-
Koo, C.H.1
Kim, H.S.2
-
7
-
-
0015886815
-
-
Chynoweth, K. R.; Ternai, B.; Simeral, L. S.; Maciel, G. E. Mol. Pharmacol. 1973, 9, 144-151.
-
(1973)
Mol. Pharmacol.
, vol.9
, pp. 144-151
-
-
Chynoweth, K.R.1
Ternai, B.2
Simeral, L.S.3
Maciel, G.E.4
-
9
-
-
0017854578
-
-
Pitner, T. P.; Edwards, W. B., III; Bassfield, R. L.; Whidby, J. F. J. Am. Chem. Soc. 1978, 100, 246-251.
-
(1978)
J. Am. Chem. Soc.
, vol.100
, pp. 246-251
-
-
Pitner, T.P.1
Edwards W.B. III2
Bassfield, R.L.3
Whidby, J.F.4
-
11
-
-
0038398141
-
-
Whidby, J. F.; Edwards, W. B., III; Pitner, T. P. J. Org. Chem. 1979, 44, 794-798.
-
(1979)
J. Org. Chem.
, vol.44
, pp. 794-798
-
-
Whidby, J.F.1
Edwards W.B. III2
Pitner, T.P.3
-
12
-
-
0038059782
-
-
Cox, R. H.; Kao, J.; Secor, H. V.; Seeman, J. I. J. Mol. Struct. 1986, 140, 93-106.
-
(1986)
J. Mol. Struct.
, vol.140
, pp. 93-106
-
-
Cox, R.H.1
Kao, J.2
Secor, H.V.3
Seeman, J.I.4
-
13
-
-
0015086955
-
-
Pullman, B.; Courrière, P.; Coubeils, J. L. Mol. Pharmacol. 1971, 7, 397-405.
-
(1971)
Mol. Pharmacol.
, vol.7
, pp. 397-405
-
-
Pullman, B.1
Courrière, P.2
Coubeils, J.L.3
-
15
-
-
0015832943
-
-
Radna, R. J.; Beveridge, D. L.; Bender, A. L. J. Am. Chem. Soc. 1973, 95, 3831-3842.
-
(1973)
J. Am. Chem. Soc.
, vol.95
, pp. 3831-3842
-
-
Radna, R.J.1
Beveridge, D.L.2
Bender, A.L.3
-
16
-
-
33751499794
-
-
Berthelot, M.; Decouzon, M.; Gal, J.-F.; Laurence, C.; Le Questel, J.-V.; Maria, P.-C.; Tortajada, J. J. Org. Chem. 1991, 56, 4490-4494.
-
(1991)
J. Org. Chem.
, vol.56
, pp. 4490-4494
-
-
Berthelot, M.1
Decouzon, M.2
Gal, J.-F.3
Laurence, C.4
Le Questel, J.-V.5
Maria, P.-C.6
Tortajada, J.7
-
18
-
-
0000536129
-
-
(a) Segall, M. D.; Payne, M. C.; Boyes, R. N. Mol. Phys. 1998, 93, 365-370.
-
(1998)
Mol. Phys.
, vol.93
, pp. 365-370
-
-
Segall, M.D.1
Payne, M.C.2
Boyes, R.N.3
-
21
-
-
0345759383
-
-
Campillo, N.; Páez, J. A.; Alkorta, I.; Goya, P. J. Chem. Soc., Perkin Trans. 2 1998, 2, 2665-2669.
-
(1998)
J. Chem. Soc., Perkin Trans. 2
, vol.2
, pp. 2665-2669
-
-
Campillo, N.1
Páez, J.A.2
Alkorta, I.3
Goya, P.4
-
22
-
-
0026874829
-
-
Thompson, P. E.; Manallack, D. T.; Blaney, F. E.; Gallagher, T. J. Comput. Aided Mol. Design 1992, 6, 287-298.
-
(1992)
J. Comput. Aided Mol. Design
, vol.6
, pp. 287-298
-
-
Thompson, P.E.1
Manallack, D.T.2
Blaney, F.E.3
Gallagher, T.4
-
23
-
-
0029912748
-
-
Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225-11236.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 11225-11236
-
-
Jorgensen, W.L.1
Maxwell, D.S.2
Tirado-Rives, J.3
-
25
-
-
0000948496
-
-
(b) Nagy, P. I.; Durant, G. J.; Hoss, W. P.; Smith, D. A. J. Am. Chem. Soc. 1994, 116, 4898-4909.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 4898-4909
-
-
Nagy, P.I.1
Durant, G.J.2
Hoss, W.P.3
Smith, D.A.4
-
27
-
-
0000660151
-
-
(d) Nagy, P. I.; Durant, G. J.; Smith, D. A. J. Am. Chem. Soc. 1993, 115, 2912-2922.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 2912-2922
-
-
Nagy, P.I.1
Durant, G.J.2
Smith, D.A.3
-
29
-
-
0032557286
-
-
(a) Li, J.; Hawkins, G. D.; Cramer, C. J.: Truhlar, D. G. Chem. Phys. Lett. 1998, 288, 293-298.
-
(1998)
Chem. Phys. Lett.
, vol.288
, pp. 293-298
-
-
Li, J.1
Hawkins, G.D.2
Cramer, C.J.3
Truhlar, D.G.4
-
30
-
-
0001440875
-
-
(b) Zhu, T.; Li, J. B.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Chem. Phys. 1998, 109, 9117-9133.
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 9117-9133
-
-
Zhu, T.1
Li, J.B.2
Hawkins, G.D.3
Cramer, C.J.4
Truhlar, D.G.5
-
31
-
-
0003422019
-
-
Wavefunction, Inc., 18401 Von Karman Ave., Suite 370, Irvine, CA 92612
-
SPARTAN version 5.0. Wavefunction, Inc., 18401 Von Karman Ave., Suite 370, Irvine, CA 92612.
-
SPARTAN Version 5.0
-
-
-
32
-
-
0342901045
-
-
Gaussian 94 Gaussian, Inc., Pittsburgh, PA
-
Gaussian 94. Gaussian 94, Revision D.3: Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian, Inc., Pittsburgh, PA, 1995.
-
(1995)
Gaussian 94, Revision D.3
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzalez, C.34
Pople, J.A.35
more..
-
34
-
-
0003679217
-
-
Department of Chemistry, Yale University, P.O. Box 208107, New Haven, CT 06520-8107
-
BOSS Version 3.8. Jorgensen, W. L. Department of Chemistry, Yale University, P.O. Box 208107, New Haven, CT 06520-8107.
-
BOSS Version 3.8
-
-
Jorgensen, W.L.1
-
35
-
-
84913589567
-
-
Carlson, H. A.; Nguyen, T. B.; Orozco, M.; Jorgensen, W. L. J. Comput. Chem. 1993, 14, 1240-1249.
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1240-1249
-
-
Carlson, H.A.1
Nguyen, T.B.2
Orozco, M.3
Jorgensen, W.L.4
-
36
-
-
84962368253
-
-
Colominas, C.; Luque, F. J.; Orozco, M. J. Phys. Chem. A 1999, 103, 6200-6208.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 6200-6208
-
-
Colominas, C.1
Luque, F.J.2
Orozco, M.3
-
37
-
-
0342901044
-
-
note
-
sol of the other nicotine protonation states (neutral and doubly protonated) was performed using the SM5.42R HF/6-31G* parametrized model on HF/6-31G** geometries. This model was applied to these systems in lieu of SPT/OPLS simulations because it produced similar qualitative trends for the singly protonated species at a fraction of the computational expense. The same cis/trans solvation trend seen for + species was seen for other protonation states, and trans species are still predicted to be most stable in aqueous solution. But interestingly, the B rotamers for both 0 and ++ species showed better solvation than the A ones. Thus, in species where the N atoms carry a similar charge, solvation appears to improve with decreased N-N distance.
-
-
-
-
38
-
-
0022485091
-
-
Sheridan, R. P.; Nilakantan, R.; Dixon, J. S.; Venkataraghavan, R. J. Med. Chem. 1986, 29, 899-906.
-
(1986)
J. Med. Chem.
, vol.29
, pp. 899-906
-
-
Sheridan, R.P.1
Nilakantan, R.2
Dixon, J.S.3
Venkataraghavan, R.4
-
39
-
-
0000949429
-
-
Glennon, R. A.; Herndon, J. L.; Dukat, M. Med. Chem. Res. 1994, 4, 461-473.
-
(1994)
Med. Chem. Res.
, vol.4
, pp. 461-473
-
-
Glennon, R.A.1
Herndon, J.L.2
Dukat, M.3
|