-
2
-
-
0025292355
-
-
Henderson, R.; Baldwin, J. M.; Ceska, T. A.; Zemlin, F.; Beckmann, E.; Downing, K. H. J. Mol. Biol. 1990, 213, 899.
-
(1990)
J. Mol. Biol.
, vol.213
, pp. 899
-
-
Henderson, R.1
Baldwin, J.M.2
Ceska, T.A.3
Zemlin, F.4
Beckmann, E.5
Downing, K.H.6
-
3
-
-
0029165752
-
-
Huang, R.-R. C.; Vicario, P. P.; Strader, C. D.; Fong, T. M. Biochemistry 1995, 34, 10048.
-
(1995)
Biochemistry
, vol.34
, pp. 10048
-
-
Huang, R.-R.C.1
Vicario, P.P.2
Strader, C.D.3
Fong, T.M.4
-
6
-
-
0000957639
-
-
(a) Hobza, P.; Mehlhorn, A.; Čársky, P.; Zahradník, R. J. Mol. Struct. (THEOCHEM) 1986, 138, 387.
-
(1986)
J. Mol. Struct. (THEOCHEM)
, vol.138
, pp. 387
-
-
Hobza, P.1
Mehlhorn, A.2
Čársky, P.3
Zahradník, R.4
-
8
-
-
0029167904
-
-
(c) Hobza, P.; Šponer, J.; Polášek, M. J. Am. Chem. Soc. 1995, 117, 792.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 792
-
-
Hobza, P.1
Šponer, J.2
Polášek, M.3
-
9
-
-
0011824888
-
-
(d) Šponer, J.; Leszczynski, J.; Hobza, P. J. Phys. Chem. 1996, 100, 1965.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 1965
-
-
Šponer, J.1
Leszczynski, J.2
Hobza, P.3
-
10
-
-
0029998770
-
-
(e) Šponer, J.; Leszczynski, J.; Vetterl, V.; Hobza, P. J. Biomol. Struct. Dyn. 1996, 13, 695.
-
(1996)
J. Biomol. Struct. Dyn.
, vol.13
, pp. 695
-
-
Šponer, J.1
Leszczynski, J.2
Vetterl, V.3
Hobza, P.4
-
14
-
-
0001473896
-
-
Declercq, D.; Delbeke, P.; De Schryver, F. C.; Van Meervelt, L.; Miller, R. D. J. Am. Chem. Soc. 1993, 115, 5702.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 5702
-
-
Declercq, D.1
Delbeke, P.2
De Schryver, F.C.3
Van Meervelt, L.4
Miller, R.D.5
-
15
-
-
0001024767
-
-
Alagona, G.; Ghio, C.; Nagy, P. I.; Durant, G. J. J. Phys. Chem. 1994, 98, 5422.
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 5422
-
-
Alagona, G.1
Ghio, C.2
Nagy, P.I.3
Durant, G.J.4
-
16
-
-
0000462370
-
-
(a) Cozzi, F.; Cinquini, M.; Annunziata, R.; Dwyer, T.; Siegel, J. S. J. Am. Chem. Soc. 1992, 114, 5729.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 5729
-
-
Cozzi, F.1
Cinquini, M.2
Annunziata, R.3
Dwyer, T.4
Siegel, J.S.5
-
17
-
-
0011475687
-
-
(b) Cozzi, F.; Cinquini, M.; Annunziata, R.; Siegel, J. S. J. Am. Chem. Soc. 1993, 115, 5330.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 5330
-
-
Cozzi, F.1
Cinquini, M.2
Annunziata, R.3
Siegel, J.S.4
-
18
-
-
84987110596
-
-
(a) Alagona, G.; Ghio, C.; Cammi, R.; Tomasi, J. Int. J. Quantum Chem. 1987, 32, 207.
-
(1987)
Int. J. Quantum Chem.
, vol.32
, pp. 207
-
-
Alagona, G.1
Ghio, C.2
Cammi, R.3
Tomasi, J.4
-
19
-
-
84987058120
-
-
(b) Alagona, G.; Ghio, C.; Cammi, R.; Tomasi, J. Int. J. Quantum Chem. 1987, 32, 227.
-
(1987)
Int. J. Quantum Chem.
, vol.32
, pp. 227
-
-
Alagona, G.1
Ghio, C.2
Cammi, R.3
Tomasi, J.4
-
20
-
-
0041302080
-
-
Maruani, J., Ed.; Kluwer: Dordrecht
-
(c) Alagona, G.; Ghio, C.; Cammi, R.; Tomasi, J. In Molecules in Physics, Chemistry, and Biology, Maruani, J., Ed.; Kluwer: Dordrecht, 1988; Vol. II, pp 507-559.
-
(1988)
Molecules in Physics, Chemistry, and Biology
, vol.2
, pp. 507-559
-
-
Alagona, G.1
Ghio, C.2
Cammi, R.3
Tomasi, J.4
-
21
-
-
84990709899
-
-
(d) Alagona, G.; Cammi, R.; Ghio, C.; Tomasi, J. Int. J. Quantum Chem. 1989, 35, 223.
-
(1989)
Int. J. Quantum Chem.
, vol.35
, pp. 223
-
-
Alagona, G.1
Cammi, R.2
Ghio, C.3
Tomasi, J.4
-
22
-
-
0001296095
-
-
(e) Alagona, G.; Ghio, C.; Tomasi, J. J. Phys. Chem. 1989, 93, 5401.
-
(1989)
J. Phys. Chem.
, vol.93
, pp. 5401
-
-
Alagona, G.1
Ghio, C.2
Tomasi, J.3
-
23
-
-
0001189170
-
-
(f) Alagona, G.; Ghio, C.; Latajka, Z.; Tomasi, J. J. Phys. Chem. 1990, 94, 2267.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 2267
-
-
Alagona, G.1
Ghio, C.2
Latajka, Z.3
Tomasi, J.4
-
25
-
-
0004957345
-
-
(h) Alagona, G.; Biagi, A.; Ghio, C. Mol. Eng. 1992, 2, 137.
-
(1992)
Mol. Eng.
, vol.2
, pp. 137
-
-
Alagona, G.1
Biagi, A.2
Ghio, C.3
-
26
-
-
3943087369
-
-
Alagona, G.; Cammi, R.; Ghio, C.; Tomasi, J. Theor. Chim. Acta 1993, 85, 167.
-
(1993)
Theor. Chim. Acta
, vol.85
, pp. 167
-
-
Alagona, G.1
Cammi, R.2
Ghio, C.3
Tomasi, J.4
-
27
-
-
85034286707
-
-
Tripos Associates, St. Louis, MO 63144-2913
-
SYBYL, Tripos Associates, St. Louis, MO 63144-2913.
-
SYBYL
-
-
-
28
-
-
49149147973
-
-
Gasteiger, J.; Marsili, M. Tetrahedron 1980, 36, 3219; Gasteiger, J.; Saller, H. Angew. Chem., Int. Ed. Engt. 1985, 24, 687. Hückel, E. Z. Phys. 1932, 76, 628.
-
(1980)
Tetrahedron
, vol.36
, pp. 3219
-
-
Gasteiger, J.1
Marsili, M.2
-
29
-
-
84985507234
-
-
Gasteiger, J.; Marsili, M. Tetrahedron 1980, 36, 3219; Gasteiger, J.; Saller, H. Angew. Chem., Int. Ed. Engt. 1985, 24, 687. Hückel, E. Z. Phys. 1932, 76, 628.
-
(1985)
Angew. Chem., Int. Ed. Engt.
, vol.24
, pp. 687
-
-
Gasteiger, J.1
Saller, H.2
-
30
-
-
0012236925
-
-
Gasteiger, J.; Marsili, M. Tetrahedron 1980, 36, 3219; Gasteiger, J.; Saller, H. Angew. Chem., Int. Ed. Engt. 1985, 24, 687. Hückel, E. Z. Phys. 1932, 76, 628.
-
(1932)
Phys.
, vol.76
, pp. 628
-
-
Hückel, E.Z.1
-
31
-
-
0347170005
-
-
Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257; Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
-
(1972)
J. Chem. Phys.
, vol.56
, pp. 2257
-
-
Ditchfield, R.1
Hehre, W.J.2
Pople, J.A.3
-
32
-
-
33748545144
-
-
Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257; Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213.
-
(1973)
Theor. Chim. Acta
, vol.28
, pp. 213
-
-
Hariharan, P.C.1
Pople, J.A.2
-
34
-
-
84986444438
-
-
(b) Pople, J. A.; Binkley, J. S.; Seeger, R. Int. J. Quantum Chem. 1976, 10s, 1.
-
(1976)
Int. J. Quantum Chem.
, vol.10 S
, pp. 1
-
-
Pople, J.A.1
Binkley, J.S.2
Seeger, R.3
-
35
-
-
0000649832
-
-
(c) Krishnan, R.; Frisch, M. J.; Pople, J. A. J. Chem. Phys. 1980, 72, 4244.
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 4244
-
-
Krishnan, R.1
Frisch, M.J.2
Pople, J.A.3
-
39
-
-
0001659919
-
-
Gutowski, M.; Van Lenthe, J. H.; Verbeek, J.; Van Duijneveldt, F. B.; Chalasinski, G. Chem. Phys. Lett. 1986, 724, 370.
-
(1986)
Chem. Phys. Lett.
, vol.724
, pp. 370
-
-
Gutowski, M.1
Van Lenthe, J.H.2
Verbeek, J.3
Van Duijneveldt, F.B.4
Chalasinski, G.5
-
40
-
-
0012351781
-
-
Daudey, J. P.; Malrieu, J. P.; Rojas, O. Int. J. Quantum Chem. 1974, 8, 17.
-
(1974)
Int. J. Quantum Chem.
, vol.8
, pp. 17
-
-
Daudey, J.P.1
Malrieu, J.P.2
Rojas, O.3
-
41
-
-
0001839897
-
-
Politzer, P., Truhlar, D. G., Eds.; Plenum: New York
-
Morokuma, K.; Kitaura, K. In Chemical Applications of Atomic and Molecular Electrostatic Potentials; Politzer, P., Truhlar, D. G., Eds.; Plenum: New York, 1981; p 215.
-
(1981)
Chemical Applications of Atomic and Molecular Electrostatic Potentials
, pp. 215
-
-
Morokuma, K.1
Kitaura, K.2
-
42
-
-
1642413043
-
-
Magnasco, V.; Musso, G. F.; Costa, C.; Figari, G. Mol. Phys. 1985, 56, 1249.
-
(1985)
Mol. Phys.
, vol.56
, pp. 1249
-
-
Magnasco, V.1
Musso, G.F.2
Costa, C.3
Figari, G.4
-
43
-
-
84887525551
-
-
Gaussian, Inc.: Pittsburgh, PA
-
(a) Gaussian 92/DFT, Revision G.2; Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian, Inc.: Pittsburgh, PA, 1993.
-
(1993)
Gaussian 92/DFT, Revision G.2
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Wong, M.W.6
Foresman, J.B.7
Robb, M.A.8
Head-Gordon, M.9
Replogle, E.S.10
Gomperts, R.11
Andres, J.L.12
Raghavachari, K.13
Binkley, J.S.14
Gonzalez, C.15
Martin, R.L.16
Fox, D.J.17
Defrees, D.J.18
Baker, J.19
Stewart, J.J.P.20
Pople, J.A.21
more..
-
44
-
-
0010922186
-
-
Gaussian, Inc.: Pittsburgh, PA
-
(b) Gaussian 94, Revision D.4; 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.4
-
-
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..
-
45
-
-
84893169025
-
-
GAMESS; Schmidt, M. W.; Baldridge, K. K.; 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, 14, 1347.
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1347
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.J.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
47
-
-
0003718311
-
-
Huzinaga, S., Ed.; Elsevier: Amsterdam
-
(a) Andzelm, J.; Huzinaga, S.; Klobukowski, M.; Radzio-Andzelm, E.; Sakai, Y.; Tatewaki, H. Gaussian Basis Sets for Molecular Calculations; Huzinaga, S., Ed.; Elsevier: Amsterdam, 1984.
-
(1984)
Gaussian Basis Sets for Molecular Calculations
-
-
Andzelm, J.1
Huzinaga, S.2
Klobukowski, M.3
Radzio-Andzelm, E.4
Sakai, Y.5
Tatewaki, H.6
-
49
-
-
36849115659
-
-
Ditchfield, R.; Hehre, W. J.; Pople, J. A. J. Chem. Phys. 1971, 54, 724.
-
(1971)
J. Chem. Phys.
, vol.54
, pp. 724
-
-
Ditchfield, R.1
Hehre, W.J.2
Pople, J.A.3
-
50
-
-
85034285631
-
-
MONSTERGAUSS; Peterson, M. R.; Poirier, R. A. Department of Chemistry, University of Toronto, Toronto, Ontario, Canada
-
MONSTERGAUSS; Peterson, M. R.; Poirier, R. A. Department of Chemistry, University of Toronto, Toronto, Ontario, Canada.
-
-
-
-
51
-
-
85034290067
-
-
MGPIPC, Bonaccorsi, R.; Cammi, R., Ghio, C. ICQEM, Via Risorgimento 35, 56126 Pisa, Italy
-
MGPIPC, Bonaccorsi, R.; Cammi, R., Ghio, C. ICQEM, Via Risorgimento 35, 56126 Pisa, Italy.
-
-
-
-
52
-
-
0023977089
-
-
MidasPlus, Computer Graphics Lab., School of Pharmacy, University of California, San Francisco, CA 94143, USA.
-
MidasPlus, Computer Graphics Lab., School of Pharmacy, University of California, San Francisco, CA 94143, USA.; Ferrin, T. E.; Huang, C. C.; Jarvis, L. E.; Langridge, R. J. Mol. Graphics 1988, 6, 13.
-
(1988)
J. Mol. Graphics
, vol.6
, pp. 13
-
-
Ferrin, T.E.1
Huang, C.C.2
Jarvis, L.E.3
Langridge, R.4
-
54
-
-
85034291629
-
-
note
-
36
-
-
-
-
57
-
-
84981617599
-
-
Vos, R. J.; Hendricks, R.; van Duijneveldt, F. B. J. Comput. Chem. 1990, 11, 1.
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 1
-
-
Vos, R.J.1
Hendricks, R.2
Van Duijneveldt, F.B.3
-
59
-
-
85034285837
-
-
note
-
12b
-
-
-
-
60
-
-
85034291273
-
-
note
-
It is not advisable to compute such a contribution with a minimal basis set.
-
-
-
|