-
3
-
-
0008901450
-
-
Jorgensen, W. L.; Briggs, J. M.; Contreras, M. L. J. Phys. Chem. 1990, 94, 1683-1686.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 1683-1686
-
-
Jorgensen, W.L.1
Briggs, J.M.2
Contreras, M.L.3
-
4
-
-
0000325131
-
-
Nagy, J.; Smith, V. H., Jr.; Weaver, D. F. J. Phys. Chem. 1995, 99, 13868-13875.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 13868-13875
-
-
Nagy, J.1
Smith Jr., V.H.2
Weaver, D.F.3
-
8
-
-
36449006885
-
-
Luzar, A.; Soper, A. K.; Chandler, D. J. Chem. Phys. 1993, 99, 6836-6847.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 6836-6847
-
-
Luzar, A.1
Soper, A.K.2
Chandler, D.3
-
9
-
-
0000454818
-
-
Liu, H. Y.; Müller-Plathe, F.; van Gunsteren, W. F. J. Am. Chem. Soc. 1995, 117, 4363-4366.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 4363-4366
-
-
Liu, H.Y.1
Müller-Plathe, F.2
Van Gunsteren, W.F.3
-
10
-
-
33645910139
-
-
McDonald, I. R.; Bounds, D. G.; Klein, M. L. Mol. Phys. 1982, 45, 521-542.
-
(1982)
Mol. Phys.
, vol.45
, pp. 521-542
-
-
McDonald, I.R.1
Bounds, D.G.2
Klein, M.L.3
-
14
-
-
11544253051
-
-
Kölmel, C.; Ahlrichs, R.; Karen, B. Mol. Phys. 1989, 66, 1015-1025.
-
(1989)
Mol. Phys.
, vol.66
, pp. 1015-1025
-
-
Kölmel, C.1
Ahlrichs, R.2
Karen, B.3
-
16
-
-
0347442000
-
-
Kovacs, H.; Kowalewski, J.; Laaksonen, A. J. Phys. Chem. 1990, 94, 7378-7385.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 7378-7385
-
-
Kovacs, H.1
Kowalewski, J.2
Laaksonen, A.3
-
19
-
-
84860072197
-
-
Böhm, H. J.; McDonald, I. R.; Madden, P. A. Mol. Phys. 1983, 49, 347-360.
-
(1983)
Mol. Phys.
, vol.49
, pp. 347-360
-
-
Böhm, H.J.1
McDonald, I.R.2
Madden, P.A.3
-
21
-
-
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
-
22
-
-
0029011701
-
-
Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M., Jr.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179-5197.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 5179-5197
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Gould, I.R.4
Merz Jr., K.M.5
Ferguson, D.M.6
Spellmeyer, D.C.7
Fox, T.8
Caldwell, J.W.9
Kollman, P.A.10
-
23
-
-
0030954859
-
-
Cheatham, T. E., III; Crowley, M. F.; Fox, T.; Kollman, P. A. Proc. Natl. Acad. Sci. U.S.A. 1997, 94, 9626-9630.
-
(1997)
Proc. Natl. Acad. Sci. U.S.A.
, vol.94
, pp. 9626-9630
-
-
Cheatham III, T.E.1
Crowley, M.F.2
Fox, T.3
Kollman, P.A.4
-
24
-
-
0031366060
-
-
Eksterowicz, J. E.; Miller, J. L.; Kollman, P. A. J. Phys. Chem. 1997, B101, 10971-10975.
-
(1997)
J. Phys. Chem.
, vol.B101
, pp. 10971-10975
-
-
Eksterowicz, J.E.1
Miller, J.L.2
Kollman, P.A.3
-
25
-
-
0003036193
-
-
Thomas, R.; Shoemaker, C. B.; Eriks, K. Acta Crystallogr. 1966, 21, 12-20.
-
(1966)
Acta Crystallogr.
, vol.21
, pp. 12-20
-
-
Thomas, R.1
Shoemaker, C.B.2
Eriks, K.3
-
26
-
-
0004133516
-
-
Gaussian Inc.: Pittsburgh, PA
-
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 92, Revision G.4; Gaussian Inc.: Pittsburgh, PA, 1993.
-
(1993)
Gaussian 92, Revision G.4
-
-
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..
-
27
-
-
0021515659
-
-
Jorgensen, W. L.; Madura, J. D.; Swenson, C. J. J. Am. Chem. Soc. 1984, 106, 6638-6646.
-
(1984)
J. Am. Chem. Soc.
, vol.106
, pp. 6638-6646
-
-
Jorgensen, W.L.1
Madura, J.D.2
Swenson, C.J.3
-
30
-
-
84986437140
-
-
Gough, C. A.; DeBolt, S. E.; Kollman, P. J. Comput. Chem. 1992, 13, 963-970.
-
(1992)
J. Comput. Chem.
, vol.13
, pp. 963-970
-
-
Gough, C.A.1
DeBolt, S.E.2
Kollman, P.3
-
31
-
-
84986431499
-
-
Veenstra, D. L.; Ferguson, D. M.; Kollman, P. A. J. Comput. Chem. 1992, 13, 971-978.
-
(1992)
J. Comput. Chem.
, vol.13
, pp. 971-978
-
-
Veenstra, D.L.1
Ferguson, D.M.2
Kollman, P.A.3
-
32
-
-
3042524904
-
-
Bayly, C. I.; Cieplak, P.; Cornell, W. D.; Kollman, P. A. J. Phys. Chem. 1993, 97, 10269-10280.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 10269-10280
-
-
Bayly, C.I.1
Cieplak, P.2
Cornell, W.D.3
Kollman, P.A.4
-
33
-
-
84986516411
-
-
Cieplak, P.; Bayly, C. I.; Cornell, W. D.; Kollman, P. A. J. Comput. Chem. 1995, 16, 1357-1377.
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 1357-1377
-
-
Cieplak, P.1
Bayly, C.I.2
Cornell, W.D.3
Kollman, P.A.4
-
34
-
-
0000954069
-
-
Fox, T.; Thomas, B. E., IV; McCarrick, M.; Kollman, P. A. J. Phys. Chem. 1996, 100, 10779-10783.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 10779-10783
-
-
Fox, T.1
Thomas IV, B.E.2
McCarrick, M.3
Kollman, P.A.4
-
35
-
-
33646940952
-
-
Ryckeart, J. P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327-341.
-
(1977)
J. Comput. Phys.
, vol.23
, pp. 327-341
-
-
Ryckeart, J.P.1
Ciccotti, G.2
Berendsen, H.J.C.3
-
36
-
-
0004279414
-
-
University of California: San Francisco
-
Pearlman, D. A.; Case, D. A.; Caldwell, J. W.; Ross, W. S.; Cheatham, T. E., III; Ferguson, D. M.; Seibel, G. L.; Singh, U. C.; Weiner, P. K.; Kollman, P. A. AMBER 4.1; University of California: San Francisco, 1995.
-
(1995)
AMBER 4.1
-
-
Pearlman, D.A.1
Case, D.A.2
Caldwell, J.W.3
Ross, W.S.4
Cheatham III, T.E.5
Ferguson, D.M.6
Seibel, G.L.7
Singh, U.C.8
Weiner, P.K.9
Kollman, P.A.10
-
37
-
-
33750587438
-
-
Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Di Nola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684-3690.
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 3684-3690
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
Di Nola, A.4
Haak, J.R.5
-
38
-
-
11644250288
-
-
Private communication
-
Simmerling, C. Private communication.
-
-
-
Simmerling, C.1
-
39
-
-
36449007836
-
-
Feller, S. E.; Zhang, Y. H.; Pastor, R. W.; Brooks, B. R. J. Chem. Phys. 1995, 103, 4613-4621.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 4613-4621
-
-
Feller, S.E.1
Zhang, Y.H.2
Pastor, R.W.3
Brooks, B.R.4
-
43
-
-
0001682055
-
-
Kovacs, H.; Kowalewski, J.; Maliniak, A. Acta Chem. Scand. A 1987, 41, 471-479.
-
(1987)
Acta Chem. Scand. A
, vol.41
, pp. 471-479
-
-
Kovacs, H.1
Kowalewski, J.2
Maliniak, A.3
-
44
-
-
27144558767
-
-
McCall, D. W.; Douglass, D. C.; Anderson, E. W. J. Chem. Phys. 1959, 31, 1555-1557.
-
(1959)
J. Chem. Phys.
, vol.31
, pp. 1555-1557
-
-
McCall, D.W.1
Douglass, D.C.2
Anderson, E.W.3
-
47
-
-
0343177867
-
-
Chang, T.-M.; Dang, L. X.; Peterson, K. A. J. Phys. Chem. 1997, 101, 3413-3419.
-
(1997)
J. Phys. Chem.
, vol.101
, pp. 3413-3419
-
-
Chang, T.-M.1
Dang, L.X.2
Peterson, K.A.3
-
48
-
-
84944179254
-
-
Harmony, M. D.; Laurie, V. W.; Kuczkowski, R. L.; Schwendeman, R. H.; Ramsay, D. A.; Lovas, F. J.; Lafferty, W. J.; Maki, A. G. J. Phys. Chem. Ref. Data 1979, 8, 619-721.
-
(1979)
J. Phys. Chem. Ref. Data
, vol.8
, pp. 619-721
-
-
Harmony, M.D.1
Laurie, V.W.2
Kuczkowski, R.L.3
Schwendeman, R.H.4
Ramsay, D.A.5
Lovas, F.J.6
Lafferty, W.J.7
Maki, A.G.8
-
49
-
-
0003998388
-
-
Weast, R. C., Ed.; CRC Press: Boca Raton, FL
-
CRC Handbook of Chemistry and Physics; Weast, R. C., Ed.; CRC Press: Boca Raton, FL, 1988.
-
(1988)
CRC Handbook of Chemistry and Physics
-
-
-
52
-
-
0012417348
-
-
Bianco, S.; Cataliotti, R. S.; Chieli, S.; Guerrini, F.; Gaburri, C.; Paliani, G.; Peraio, A.; Scamosci, M.; Schioppa, C.; Taratza, C. Spectrochim. Acta 1986, 42A, 855-860,
-
(1986)
Spectrochim. Acta
, vol.42 A
, pp. 855-860
-
-
Bianco, S.1
Cataliotti, R.S.2
Chieli, S.3
Guerrini, F.4
Gaburri, C.5
Paliani, G.6
Peraio, A.7
Scamosci, M.8
Schioppa, C.9
Taratza, C.10
-
54
-
-
0001223874
-
-
Cebe, E.; Kaltenmeier, D.; Hertz, H. G. Z. Phys. Chem. (Neue Folge) 1984, 140, 181-189.
-
(1984)
Z. Phys. Chem. (Neue Folge)
, vol.140
, pp. 181-189
-
-
Cebe, E.1
Kaltenmeier, D.2
Hertz, H.G.3
-
55
-
-
0000277010
-
-
Wagman, D. D.; Evans, W. H.; Parker, V. B.; Schumm, R. H.; Halow, L.; Bailey, S. M.; Churney, K. L.; Nuttall, R. L. J. Phys. Chem. Ref. Data Suppl. 2 1982, 11, 1.
-
(1982)
J. Phys. Chem. Ref. Data Suppl. 2
, vol.11
, pp. 1
-
-
Wagman, D.D.1
Evans, W.H.2
Parker, V.B.3
Schumm, R.H.4
Halow, L.5
Bailey, S.M.6
Churney, K.L.7
Nuttall, R.L.8
-
59
-
-
37049131121
-
-
McCool, M. A.; Woolf, L. A. J. Chem. Soc., Faraday Trans. 1 1972, 68, 1971-1981.
-
(1972)
J. Chem. Soc., Faraday Trans. 1
, vol.68
, pp. 1971-1981
-
-
McCool, M.A.1
Woolf, L.A.2
-
61
-
-
84953038520
-
-
Harris, K. R.; Lam, H. N.; Raedt, E.; Easteal, A. J.; Price, W. E.; Woolf, L. A. Mol. Phys. 1990, 71, 1205-1221.
-
(1990)
Mol. Phys.
, vol.71
, pp. 1205-1221
-
-
Harris, K.R.1
Lam, H.N.2
Raedt, E.3
Easteal, A.J.4
Price, W.E.5
Woolf, L.A.6
-
66
-
-
0343710598
-
-
O'Reilly, D. E.; Peterson, E. M.; Yasaitis, E. L. J. Chem. Phys. 1972, 57, 890-894.
-
(1972)
J. Chem. Phys.
, vol.57
, pp. 890-894
-
-
O'Reilly, D.E.1
Peterson, E.M.2
Yasaitis, E.L.3
|