-
4
-
-
0002522655
-
-
Boyd, D. B.; Lipkowitz, K. B., Eds.; VCH: New York
-
Cramer, C. J.; Truhlar, D. G. In Reviews in Computational Chemistry, Vol. 6, Boyd, D. B.; Lipkowitz, K. B., Eds.; VCH: New York, 1995; p. 1.
-
(1995)
Reviews in Computational Chemistry
, vol.6
, pp. 1
-
-
Cramer, C.J.1
Truhlar, D.G.2
-
5
-
-
0001737882
-
-
Leszczynski, J., Ed.; World Scientific: Singapore
-
Rivail, J.-L.; Rinaldi, D. In Computational Chemistry: Reviews of Current Trends, Vol. 1; Leszczynski, J., Ed.; World Scientific: Singapore, 1996; p. 139.
-
(1996)
Computational Chemistry: Reviews of Current Trends
, vol.1
, pp. 139
-
-
Rivail, J.-L.1
Rinaldi, D.2
-
10
-
-
84986467058
-
-
Liotard, D. A.; Hawkins, G. D.; Lynch, G. C.; Cramer, C. J.; Truhlar, D. G. J. Comp. Chem. 1995, 16, 422.
-
(1995)
J. Comp. Chem.
, vol.16
, pp. 422
-
-
Liotard, D.A.1
Hawkins, G.D.2
Lynch, G.C.3
Cramer, C.J.4
Truhlar, D.G.5
-
11
-
-
0000187318
-
-
Giesen, D. J.; Storer, J. W.; Cramer, C. J.; Truhlar, D. G. J. Am. Chem. Soc. 1995, 117, 1057.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 1057
-
-
Giesen, D.J.1
Storer, J.W.2
Cramer, C.J.3
Truhlar, D.G.4
-
12
-
-
33751157014
-
-
Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1995, 99, 7137.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 7137
-
-
Giesen, D.J.1
Cramer, C.J.2
Truhlar, D.G.3
-
13
-
-
0002636134
-
-
Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. Chem. Phys. Lett. 1995, 246, 122.
-
(1995)
Chem. Phys. Lett.
, vol.246
, pp. 122
-
-
Hawkins, G.D.1
Cramer, C.J.2
Truhlar, D.G.3
-
14
-
-
33748905333
-
-
Chambers, C. C.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1996, 100, 16385.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 16385
-
-
Chambers, C.C.1
Hawkins, G.D.2
Cramer, C.J.3
Truhlar, D.G.4
-
15
-
-
33748390341
-
-
Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1996, 100, 19824.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 19824
-
-
Hawkins, G.D.1
Cramer, C.J.2
Truhlar, D.G.3
-
16
-
-
0001267117
-
-
Giesen, D. J.; Gu, M. Z.; Cramer, C. J.; Truhlar, D. G. J. Org. Chem. 1996, 61, 8720.
-
(1996)
J. Org. Chem.
, vol.61
, pp. 8720
-
-
Giesen, D.J.1
Gu, M.Z.2
Cramer, C.J.3
Truhlar, D.G.4
-
17
-
-
0031099030
-
-
Giesen, D. J.; Chambers, C. C.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. 1997, 101, 2061.
-
(1997)
J. Phys. Chem.
, vol.101
, pp. 2061
-
-
Giesen, D.J.1
Chambers, C.C.2
Cramer, C.J.3
Truhlar, D.G.4
-
18
-
-
84961981270
-
-
Giesen, D. J.; Hawkins, G. D.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. Theor. Chem. Acc. 1997, 98, 85.
-
(1997)
Theor. Chem. Acc.
, vol.98
, pp. 85
-
-
Giesen, D.J.1
Hawkins, G.D.2
Liotard, D.A.3
Cramer, C.J.4
Truhlar, D.G.5
-
19
-
-
0031552979
-
-
(a) Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 1997, 101, 7147.
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 7147
-
-
Hawkins, G.D.1
Cramer, C.J.2
Truhlar, D.G.3
-
22
-
-
0345944821
-
-
to be published
-
Zhu, T.; Li, J.; Hawkins, G. D.; Cramer, C. J.; Truhlar, D. G. to be published.
-
-
-
Zhu, T.1
Li, J.2
Hawkins, G.D.3
Cramer, C.J.4
Truhlar, D.G.5
-
28
-
-
84988053694
-
-
Weiner, S. J.; Kollman, P. A.; Nguyen, D. T.; Case, D. A. J. Comp. Chem. 1986, 7, 230.
-
(1986)
J. Comp. Chem.
, vol.7
, pp. 230
-
-
Weiner, S.J.1
Kollman, P.A.2
Nguyen, D.T.3
Case, D.A.4
-
29
-
-
84986512474
-
-
Brooks, C. R.; Bruccoleri, R. E.; Olafson, B. D.; States, B. J.; Swaminathan, S.; Karplus, M. J. Comp. Chem. 1983, 4, 187.
-
(1983)
J. Comp. Chem.
, vol.4
, pp. 187
-
-
Brooks, C.R.1
Bruccoleri, R.E.2
Olafson, B.D.3
States, B.J.4
Swaminathan, S.5
Karplus, M.6
-
31
-
-
85016612531
-
-
Allinger, N. L.; Zhou, X. F.; Bergsma, J. J. Mol. Struct. (Theochem) 1994, 118, 69.
-
(1994)
J. Mol. Struct. (Theochem)
, vol.118
, pp. 69
-
-
Allinger, N.L.1
Zhou, X.F.2
Bergsma, J.3
-
32
-
-
0042543436
-
-
van Gunsteren, W. F., Weiner, P. K., Wilkonson, A. J., Eds.; ESCOM: Leiden
-
(a) Berendsen, H. J. C. In Computer Simulation of Biomolecular Systems, Vol. 2; van Gunsteren, W. F., Weiner, P. K., Wilkonson, A. J., Eds.; ESCOM: Leiden, 1993; p. 161.
-
(1993)
Computer Simulation of Biomolecular Systems
, vol.2
, pp. 161
-
-
Berendsen, H.J.C.1
-
36
-
-
84912142909
-
-
(b) Tasaki, K.; McDonald, S.; Brady, J. W. J. Comp. Chem. 1993, 14, 278.
-
(1993)
J. Comp. Chem.
, vol.14
, pp. 278
-
-
Tasaki, K.1
McDonald, S.2
Brady, J.W.3
-
40
-
-
0039303209
-
-
Harrison, S. W.; Nolte, N. J.; Beveridge, D. J. Phys. Chem. 1976, 80, 2580.
-
(1976)
J. Phys. Chem.
, vol.80
, pp. 2580
-
-
Harrison, S.W.1
Nolte, N.J.2
Beveridge, D.3
-
43
-
-
84982317161
-
-
Hoijtink, G. J.; de Boer, E.; Van der Meij, P. H.; Weijland, W. P. Rec. Trav. Chim. Pays-Bas 1956, 75, 487.
-
(1956)
Rec. Trav. Chim. Pays-Bas
, vol.75
, pp. 487
-
-
Hoijtink, G.J.1
De Boer, E.2
Van Der Meij, P.H.3
Weijland, W.P.4
-
46
-
-
0000438983
-
-
Kozaki, T.; Morihasi, M.; Kikuchi, O. J. Am. Chem. Soc. 1989, 111, 1547.
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 1547
-
-
Kozaki, T.1
Morihasi, M.2
Kikuchi, O.3
-
48
-
-
0344778061
-
-
Still, W. C.; Tempczyk, A.; Hawley, R. C.; Hendrickson, T. J. Am. Chem. Soc. 1990, 112, 6127.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 6127
-
-
Still, W.C.1
Tempczyk, A.2
Hawley, R.C.3
Hendrickson, T.4
-
51
-
-
0842341771
-
-
Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902.
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3902
-
-
Dewar, M.J.S.1
Zoebisch, E.G.2
Healy, E.F.3
Stewart, J.J.P.4
-
58
-
-
0029248338
-
-
Storer, J. W.; Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. J. Comput.-Aided Mol. Des. 1995, 9, 87.
-
(1995)
J. Comput.-Aided Mol. Des.
, vol.9
, pp. 87
-
-
Storer, J.W.1
Giesen, D.J.2
Cramer, C.J.3
Truhlar, D.G.4
-
68
-
-
0001379933
-
-
Thiel, W.; Voityuk, A. A. Theor. Chim. Acta 1992, 81, 391, 1996, 93, 315(E).
-
(1992)
Theor. Chim. Acta
, vol.81
, pp. 391
-
-
Thiel, W.1
Voityuk, A.A.2
-
69
-
-
0001379933
-
-
Thiel, W.; Voityuk, A. A. Theor. Chim. Acta 1992, 81, 391, 1996, 93, 315(E).
-
(1996)
Theor. Chim. Acta
, vol.93
-
-
-
75
-
-
9944232242
-
-
Cabani, S.; Gianni, P.; Mollica, V.; Lepori, L. J. Sol. Chem. 1981, 10, 563.
-
(1981)
J. Sol. Chem.
, vol.10
, pp. 563
-
-
Cabani, S.1
Gianni, P.2
Mollica, V.3
Lepori, L.4
-
77
-
-
37049088511
-
-
Abraham, M. H.; Whiting, G. S.; Fuchs, R.; Chambers, E. J. J. Chem. Soc. Perkin Trans. II 1990, 291.
-
(1990)
J. Chem. Soc. Perkin Trans. II
, pp. 291
-
-
Abraham, M.H.1
Whiting, G.S.2
Fuchs, R.3
Chambers, E.J.4
-
78
-
-
0039481075
-
-
BioByte Corp.: Claremont, CA
-
Leo, A. J. MedChem Database; BioByte Corp.: Claremont, CA, 1994.
-
(1994)
MedChem Database
-
-
Leo, A.J.1
-
81
-
-
0000188281
-
-
(a) Easton, R. E.; Giesen, D. J.; Welch, A.; Cramer, C. J.; Truhlar, D. G. Theor. Chim. Acta 1996, 93, 281.
-
(1996)
Theor. Chim. Acta
, vol.93
, pp. 281
-
-
Easton, R.E.1
Giesen, D.J.2
Welch, A.3
Cramer, C.J.4
Truhlar, D.G.5
-
83
-
-
0001470765
-
-
Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
-
(1992)
Can. J. Chem.
, vol.70
, pp. 560
-
-
Godbout, N.1
Salahub, D.R.2
Andzelm, J.3
Wimmer, E.4
-
84
-
-
84986437005
-
-
Mohamadi, F.; Richards, N. G. J.; Guida, W. C.; Liskamp, R.; Lipton, M.; Caufield, C.; Chang, G.; Hendrickson, T; Still, W. C. J. Comp. Chem. 1990, 11, 440. We used MACROMODEL-version 6.0. http://www.columbia.edu/cu/chemistry/mmod/mmod.html
-
(1990)
J. Comp. Chem.
, vol.11
, pp. 440
-
-
Mohamadi, F.1
Richards, N.G.J.2
Guida, W.C.3
Liskamp, R.4
Lipton, M.5
Caufield, C.6
Chang, G.7
Hendrickson, T.8
Still, W.C.9
-
85
-
-
0024821263
-
-
Allinger, N. L.; Yuh, Y. H.; Lii, J.-H. J. Am. Chem. Soc. 1989, 111, 8551.
-
(1989)
J. Am. Chem. Soc.
, vol.111
, pp. 8551
-
-
Allinger, N.L.1
Yuh, Y.H.2
Lii, J.-H.3
-
86
-
-
0000526534
-
-
Allinger, N. L.; Yuh, Y. H.; Lii, J.-H. J. Am. Chem. Soc. 1990, 112, 8293.
-
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 8293
-
-
Allinger, N.L.1
Yuh, Y.H.2
Lii, J.-H.3
-
88
-
-
0003926243
-
-
Oxford Molecular Group: Campbell, CA
-
Hawkins, G. D.; Giesen, D. J.; Lynch, G. C.; Chambers, C. C.; Rossi, I.; Storer, J. W., Rinaldi, D.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G. AMSOL-version 6.1.1, Oxford Molecular Group: Campbell, CA, 1997. http://comp.chem.umn.edu/amsol http://www.oxmol.co.uk/prods/amsol/
-
(1997)
AMSOL-version 6.1.1
-
-
Hawkins, G.D.1
Giesen, D.J.2
Lynch, G.C.3
Chambers, C.C.4
Rossi, I.5
Storer, J.W.6
Rinaldi, D.7
Liotard, D.A.8
Cramer, C.J.9
Truhlar, D.G.10
-
90
-
-
0004243414
-
-
University of Minnesota, Minneapolis, MN 55455
-
G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, OMNISOL-version 1.01, University of Minnesota, Minneapolis, MN 55455 http://comp.chem.umn.edu/omnisol
-
OMNISOL-version 1.01
-
-
Hawkins, G.D.1
Cramer, C.J.2
Truhlar, D.G.3
-
91
-
-
0346576011
-
-
AMPAC, Semichem. Inc. Shawnee, KS. http://www.semichem.com/ampac.html http://comp.chem.umn.edu/ampacm
-
-
-
Shawnee, K.S.1
-
92
-
-
0347836155
-
-
DGAUSS, a module of UNICHEM, Oxford Molecular Group, Oxford, UK. http://www.oxmol.com/prods/unichem/cap/dgauss.html http://comp.chem.umn.edu/dgsol
-
-
-
-
93
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh, PA
-
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Gill, P. M. W., Johnson, B. G., Robb, M. A., Cheeseman, J. R., Keith, T. A., Petersson, G. A., Montgomery, J. A., Raghavachari, K., Al-Laham, M. A., Zakrzewski, V. G., Ortiz, J. V., Foresman, J. B., Peng,, C. Y., Ayala, P. A., 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., and Pople, J. A., GAUSSIAN94, Gaussian, Inc., Pittsburgh, PA, 1995. http://www.gaussian.com/ http://comp.chem.umn.edu/gsm
-
(1995)
GAUSSIAN94
-
-
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.A.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
Peng, C.Y.16
Ayala, P.A.17
Wong, M.W.18
Andres, J.L.19
Replogle, E.S.20
Gomperts, R.21
Martin, R.L.22
Fox, D.J.23
Binkley, J.S.24
Defrees, D.J.25
Baker, J.26
Stewart, J.P.27
Head-Gordon, M.28
Gonzalez, C.29
Pople, J.A.30
more..
-
94
-
-
84893169025
-
-
Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347. http://www.msg.ameslab.gov/GAMESS/GAMESS.html
-
(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.H.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
-
95
-
-
0043063019
-
-
University of Minnesota, Minneapolis, MN
-
Li, J.; Cramer, C. J.; Truhlar, D. G. gamesol-version 1.0, University of Minnesota, Minneapolis, MN, 1998. http://comp.chem.umn.edu/gamesol
-
(1998)
Gamesol-version 1.0
-
-
Li, J.1
Cramer, C.J.2
Truhlar, D.G.3
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