-
5
-
-
0000924030
-
-
(b) P. Barnes, J. L. Finney, J. D. Nicholas, and J. E. Quinn, Nature 282, 459 (1979)
-
(1979)
Nature
, vol.282
, pp. 459
-
-
Barnes, P.1
Finney, J.L.2
Nicholas, J.D.3
Quinn, J.E.4
-
7
-
-
33751553825
-
-
(d) U. Niesar, G. Corongui, E. Clementi, G. R. Kneller and D. K. Bhattacharya, J. Phys. Chem. 94, 7949 (1990)
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 7949
-
-
Niesar, U.1
Corongui, G.2
Clementi, E.3
Kneller, G.R.4
Bhattacharya, D.K.5
-
17
-
-
0023598484
-
-
(c) D. van Belle, I Couplet, M. Prevost, and S. J. Wodak, J. Mol. Biol. 198, 721 (1987)
-
(1987)
J. Mol. Biol.
, vol.198
, pp. 721
-
-
Van Belle, D.1
Couplet, I.2
Prevost, M.3
Wodak, S.J.4
-
18
-
-
33751158545
-
-
(d) D. N. Bernardo, Y. Ding, K. Krogh-Jespersen, and R. M. Levy, J. Phys. Chem. 98, 4180 (1994)
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 4180
-
-
Bernardo, D.N.1
Ding, Y.2
Krogh-Jespersen, K.3
Levy, R.M.4
-
19
-
-
0000140870
-
-
(e) Y. Ding, D. N. Bernardo, K. Krogh-Jespersen, and R. M. Levy, J. Phys. Chem. 99, 11575 (1995).
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 11575
-
-
Ding, Y.1
Bernardo, D.N.2
Krogh-Jespersen, K.3
Levy, R.M.4
-
21
-
-
0001351418
-
-
(b) W. L. Jorgensen, N. A. McDonald, M. Selmi, and P. R. Rablen, J. Am. Chem. Soc. 117, 11809 (1995).
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 11809
-
-
Jorgensen, W.L.1
McDonald, N.A.2
Selmi, M.3
Rablen, P.R.4
-
26
-
-
84962367344
-
-
K. B. Lipkowitz and D. B. Boyd, Eds., VCH, New York
-
For reviews, see: (a) J. Gao, In Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH, New York, 1995, pp. 119-185 (b) A. Warshel, Computer Modeling of Chemical Reactions in Enzymes and in Solutions, John Wiley & Sons, New York, 1991.
-
(1995)
Reviews in Computational Chemistry
, pp. 119-185
-
-
Gao, J.1
-
27
-
-
0003461132
-
-
John Wiley & Sons, New York
-
For reviews, see: (a) J. Gao, In Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH, New York, 1995, pp. 119-185 (b) A. Warshel, Computer Modeling of Chemical Reactions in Enzymes and in Solutions, John Wiley & Sons, New York, 1991.
-
(1991)
Computer Modeling of Chemical Reactions in Enzymes and in Solutions
-
-
Warshel, A.1
-
30
-
-
0001458468
-
-
(c) R. V. Stanton, D. S. Hartsough, and K. M. Merz, Jr., J. Phys. Chem. 97, 11868 (1993)
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 11868
-
-
Stanton, R.V.1
Hartsough, D.S.2
Merz Jr., K.M.3
-
32
-
-
4244118545
-
-
(e) I. Tunon, M. T. C. Martins-Costa, C. Millot, M. F. Ruiz-Lopez, and J. L. Rivail, J. Comput. Chem. 17, 19 (1996)
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 19
-
-
Tunon, I.1
Martins-Costa, M.T.C.2
Millot, C.3
Ruiz-Lopez, M.F.4
Rivail, J.L.5
-
42
-
-
84986512474
-
-
(c) B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus, J. Comput. Chem. 4, 187 (1983)
-
(1983)
J. Comput. Chem.
, vol.4
, pp. 187
-
-
Brooks, B.R.1
Bruccoleri, R.E.2
Olafson, B.D.3
States, D.J.4
Swaminathan, S.5
Karplus, M.6
-
44
-
-
0029011701
-
-
(e) W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, Jr., D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 117, 5179 (1995).
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 5179
-
-
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
-
46
-
-
0038391194
-
-
D. A. Smith, Ed., ACS Symposium Series 569, American Chemical Society, Washington, DC
-
(a) J. Gao, In Modeling the Hydrogen Bond, D. A. Smith, Ed., ACS Symposium Series 569, American Chemical Society, Washington, DC, 1994, pp. 8-20
-
(1994)
Modeling the Hydrogen Bond
, pp. 8-20
-
-
Gao, J.1
-
48
-
-
85033163040
-
-
note
-
s). Substituting eq. (7) into the third term yields the two components given in eqs. (5) and (6).
-
-
-
-
50
-
-
33751390827
-
-
(a) J. Gehlen, D. Chandler, H. J. Kim, and J. T. Hynes, J. Phys. Chem. 96, 1748 (1992)
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 1748
-
-
Gehlen, J.1
Chandler, D.2
Kim, H.J.3
Hynes, J.T.4
-
54
-
-
0842341771
-
-
M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985).
-
(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
-
55
-
-
0041417956
-
-
personal communication
-
M. A. Thompson, personal communication; also see: M. A. Thompson, J. Phys. Chem. 100, 14492 (1996).
-
-
-
Thompson, M.A.1
-
56
-
-
0041417956
-
-
M. A. Thompson, personal communication; also see: M. A. Thompson, J. Phys. Chem. 100, 14492 (1996).
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 14492
-
-
Thompson, M.A.1
-
63
-
-
0001888675
-
-
QCPE Program 455
-
(b) J. J. P. Stewart, QCPE Bull. 10, 86 (1990); QCPE Program 455.
-
(1990)
QCPE Bull.
, vol.10
, pp. 86
-
-
Stewart, J.J.P.1
-
69
-
-
0002775934
-
-
B. Pullman, Ed., Reidel, Dordrecht
-
H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, and H. J. Hermans, In Intermolecular Forces, B. Pullman, Ed., Reidel, Dordrecht, 1981, p. 331.
-
(1981)
Intermolecular Forces
, pp. 331
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
Hermans, H.J.4
-
72
-
-
0004016501
-
-
W. L. Jorgensen, J. Chandrasehkhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 926
-
-
Jorgensen, W.L.1
Chandrasehkhar, J.2
Madura, J.D.3
Impey, R.W.4
Klein, M.L.5
|