-
2
-
-
44349158391
-
-
10.1002/prot.21906
-
S. R. Kimura, A. J. Tebben, and D. R. Langley, Proteins: Struct., Funct. Genet. 71 (4), 1919 (2008). 10.1002/prot.21906
-
(2008)
Proteins: Struct., Funct. Genet.
, vol.71
, Issue.4
, pp. 1919
-
-
Kimura, S.R.1
Tebben, A.J.2
Langley, D.R.3
-
3
-
-
80052001378
-
-
10.1073/pnas.1104614108
-
R. O. Dror, A. C. Pan, D. H. Arlow, D. W. Borhani, P. Maragakis, Y. Shan, H. Xu, and D. E. Shaw, Proc. Natl. Acad. Sci. U.S.A. 108 (32), 13118 (2011). 10.1073/pnas.1104614108
-
(2011)
Proc. Natl. Acad. Sci. U.S.A.
, vol.108
, Issue.32
, pp. 13118
-
-
Dror, R.O.1
Pan, A.C.2
Arlow, D.H.3
Borhani, D.W.4
Maragakis, P.5
Shan, Y.6
Xu, H.7
Shaw, D.E.8
-
4
-
-
0029011701
-
-
10.1021/ja00124a002
-
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 (19), 5179 (1995). 10.1021/ja00124a002
-
(1995)
J. Am. Chem. Soc.
, vol.117
, Issue.19
, 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
-
5
-
-
0041784950
-
-
10.1021/jp973084f
-
A. D. MacKerell Jr., D. Bashford, M. Bellott, R. L. Dunbrack, J. D. Evanseck, M. J. Field, S. Fischer, J. Gao, H. Guo, S. Ha, D. Joseph-McCarthy, L. Kuchnir, K. Kuczera, F. T. K. Lau, C. Mattos, S. Michnick, T. Ngo, D. T. Nguyen, B. Prodhom, W. E. Reiher III, B. Roux, M. Schlenkrich, J. C. Smith, R. Stote, J. Straub, M. Watanabe, J. Wiorkiewicz-Kuczera, D. Yin, and M. Karplus, J. Phys. Chem. B 102 (18), 3586 (1998). 10.1021/jp973084f
-
(1998)
J. Phys. Chem. B
, vol.102
, Issue.18
, pp. 3586
-
-
MacKerell, Jr.A.D.1
Bashford, D.2
Bellott, M.3
Dunbrack, R.L.4
Evanseck, J.D.5
Field, M.J.6
Fischer, S.7
Gao, J.8
Guo, H.9
Ha, S.10
Joseph-Mccarthy, D.11
Kuchnir, L.12
Kuczera, K.13
Lau, F.T.K.14
Mattos, C.15
Michnick, S.16
Ngo, T.17
Nguyen, D.T.18
Prodhom, B.19
Reiher III, W.E.20
Roux, B.21
Schlenkrich, M.22
Smith, J.C.23
Stote, R.24
Straub, J.25
Watanabe, M.26
Wiorkiewicz-Kuczera, J.27
Yin, D.28
Karplus, M.29
more..
-
8
-
-
77950813968
-
-
10.1021/ja909575j
-
Y. Tong, Y. Mei, Y. L. Li, C. G. Ji, and J. Z. Zhang, J. Am. Chem. Soc. 132 (14), 5137 (2010). 10.1021/ja909575j
-
(2010)
J. Am. Chem. Soc.
, vol.132
, Issue.14
, pp. 5137
-
-
Tong, Y.1
Mei, Y.2
Li, Y.L.3
Ji, C.G.4
Zhang, J.Z.5
-
9
-
-
70449529413
-
-
10.1007/s00214-009-0617-x
-
P. E. M. Lopes, B. Roux, and A. D. MacKerell Jr., Theor. Chem. Acc. 124 (1-2), 11 (2009). 10.1007/s00214-009-0617-x
-
(2009)
Theor. Chem. Acc.
, vol.124
, Issue.12
, pp. 11
-
-
Lopes, P.E.M.1
Roux, B.2
MacKerell, Jr.A.D.3
-
11
-
-
36448999850
-
-
10.1063/1.468398
-
S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101 (7), 6141 (1994). 10.1063/1.468398
-
(1994)
J. Chem. Phys.
, vol.101
, Issue.7
, pp. 6141
-
-
Rick, S.W.1
Stuart, S.J.2
Berne, B.J.3
-
12
-
-
0001349177
-
-
10.1063/1.475886
-
Y. P. Liu, K. Kim, B. J. Berne, R. A. Friesner, and S. W. Rick, J. Chem. Phys. 108 (12), 4739 (1998). 10.1063/1.475886
-
(1998)
J. Chem. Phys.
, vol.108
, Issue.12
, pp. 4739
-
-
Liu, Y.P.1
Kim, K.2
Berne, B.J.3
Friesner, R.A.4
Rick, S.W.5
-
13
-
-
0000543010
-
-
10.1002/1096-987X(20000730)21:10813::AID-JCC13.0.CO;2-T
-
B. Ma, J. H. Lii, and N. L. Allinger, J. Comput. Chem. 21 (10), 813 (2000). 10.1002/1096-987X(20000730)21:10813::AID-JCC13.0.CO;2-T
-
(2000)
J. Comput. Chem.
, vol.21
, Issue.10
, pp. 813
-
-
Ma, B.1
Lii, J.H.2
Allinger, N.L.3
-
14
-
-
0041878923
-
-
10.1063/1.1589749
-
G. Lamoureux and B. Roux, J. Chem. Phys. 119 (6), 3025 (2003). 10.1063/1.1589749
-
(2003)
J. Chem. Phys.
, vol.119
, Issue.6
, pp. 3025
-
-
Lamoureux, G.1
Roux, B.2
-
15
-
-
0027125907
-
-
10.1126/science.1411573
-
J. Gao and X. Xia, Science 258 (5082), 631 (1992). 10.1126/science. 1411573
-
(1992)
Science
, vol.258
, Issue.5082
, pp. 631
-
-
Gao, J.1
Xia, X.2
-
16
-
-
0017100947
-
-
10.1016/0022-2836(76)90311-9
-
A. Warshel and M. Levitt, J. Mol. Biol. 103 (2), 227 (1976). 10.1016/0022-2836(76)90311-9
-
(1976)
J. Mol. Biol.
, vol.103
, Issue.2
, pp. 227
-
-
Warshel, A.1
Levitt, M.2
-
17
-
-
71549120410
-
-
10.1021/jp907999e
-
C. G. Ji and J. Z. Zhang, J. Phys. Chem. B 113 (49), 16059 (2009). 10.1021/jp907999e
-
(2009)
J. Phys. Chem. B
, vol.113
, Issue.49
, pp. 16059
-
-
Ji, C.G.1
Zhang, J.Z.2
-
18
-
-
79958083942
-
-
10.1063/1.3592987
-
Y. Xiang, L. Duan, and J. Z. Zhang, J. Chem. Phys. 134 (20), 205101 (2011). 10.1063/1.3592987
-
(2011)
J. Chem. Phys.
, vol.134
, Issue.20
, pp. 205101
-
-
Xiang, Y.1
Duan, L.2
Zhang, J.Z.3
-
19
-
-
0001499720
-
-
10.1002/1096-987X(200012)21:161494::AID-JCC63.0.CO;2-4
-
A. van der Vaart, V. Gogonea, S. L. Dixon, and K. M. Merz Jr., J. Comput. Chem. 21 (16), 1494 (2000). 10.1002/1096-987X(200012)21:161494::AID-JCC63.0. CO;2-4
-
(2000)
J. Comput. Chem.
, vol.21
, Issue.16
, pp. 1494
-
-
Van Der Vaart, A.1
Gogonea, V.2
Dixon, S.L.3
Merz, Jr.K.M.4
-
20
-
-
65249108161
-
-
10.1021/ct800239q
-
W. Xie, M. Orozco, D. G. Truhlar, and J. Gao, J. Chem. Theor. Comput. 5 (3), 459 (2009). 10.1021/ct800239q
-
(2009)
J. Chem. Theor. Comput.
, vol.5
, Issue.3
, pp. 459
-
-
Xie, W.1
Orozco, M.2
Truhlar, D.G.3
Gao, J.4
-
21
-
-
0001869943
-
-
in, edited by H. F. Schaefer III (Plenum, New York)
-
T. H. Dunning, Jr. and P. J. Hay, in Modern Theoretical Chemistry, edited by, H. F. Schaefer III, (Plenum, New York, 1976), pp. 1-28.
-
(1976)
Modern Theoretical Chemistry
, pp. 1-28
-
-
Dunning, Jr.T.H.1
Hay, P.J.2
-
22
-
-
3042524904
-
-
10.1021/j100142a004
-
C. I. Bayly, P. Cieplak, W. D. Cornell, and P. A. Kollman, J. Phys. Chem. 97 (40), 10269 (1993). 10.1021/j100142a004
-
(1993)
J. Phys. Chem.
, vol.97
, Issue.40
, pp. 10269
-
-
Bayly, C.I.1
Cieplak, P.2
Cornell, W.D.3
Kollman, P.A.4
-
23
-
-
0000667030
-
-
10.1021/ja00074a030
-
W. D. Cornell, P. Cieplak, C. I. Bayly, and P. A. Kollman, J. Am. Chem. Soc. 115 (21), 9620 (1993). 10.1021/ja00074a030
-
(1993)
J. Am. Chem. Soc.
, vol.115
, Issue.21
, pp. 9620
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Kollman, P.A.4
-
24
-
-
0141990949
-
-
10.1063/1.1587119
-
M. R. Shirts, J. W. Pitera, W. C. Swope, and V. S. Pande, J. Chem. Phys. 119 (11), 5740 (2003). 10.1063/1.1587119
-
(2003)
J. Chem. Phys.
, vol.119
, Issue.11
, pp. 5740
-
-
Shirts, M.R.1
Pitera, J.W.2
Swope, W.C.3
Pande, V.S.4
-
25
-
-
8344276781
-
-
10.1177/109434209601000401
-
M. T. Nelson, W. Humphrey, A. Gursoy, A. Dalke, L. V. Kale, R. D. Skeel, and K. Schulten, Int. J. High Perform. Comput. Appl. 10 (4), 251 (1996). 10.1177/109434209601000401
-
(1996)
Int. J. High Perform. Comput. Appl.
, vol.10
, Issue.4
, pp. 251
-
-
Nelson, M.T.1
Humphrey, W.2
Gursoy, A.3
Dalke, A.4
Kale, L.V.5
Skeel, R.D.6
Schulten, K.7
-
26
-
-
33746563448
-
-
10.1039/b517914a
-
Y. Shao, L. F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. O'Neill, R. A. DiStasio Jr., R. C. Lochan, T. Wang, G. J. O. Beran, N. A. Besley, J. M. Herbert, C. Yeh Lin, T. Van Voorhis, S. Hung Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C. P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. Min Rhee, J. Ritchie, E. Rosta, C. David Sherrill, A. C. Simmonett, J. E. Subotnik, H. Lee Woodcock Iii, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer Iii, J. Kong, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon, Phys. Chem. Chem. Phys. 8 (27), 3172 (2006). 10.1039/b517914a
-
(2006)
Phys. Chem. Chem. Phys.
, vol.8
, Issue.27
, pp. 3172
-
-
Shao, Y.1
Molnar, L.F.2
Jung, Y.3
Kussmann, J.4
Ochsenfeld, C.5
Brown, S.T.6
Gilbert, A.T.B.7
Slipchenko, L.V.8
Levchenko, S.V.9
O'Neill, D.P.10
Distasio, Jr.R.A.11
Lochan, R.C.12
Wang, T.13
Beran, G.J.O.14
Besley, N.A.15
Herbert, J.M.16
Yeh Lin, C.17
Van Voorhis, T.18
Hung Chien, S.19
Sodt, A.20
Steele, R.P.21
Rassolov, V.A.22
Maslen, P.E.23
Korambath, P.P.24
Adamson, R.D.25
Austin, B.26
Baker, J.27
Byrd, E.F.C.28
Dachsel, H.29
Doerksen, R.J.30
Dreuw, A.31
Dunietz, B.D.32
Dutoi, A.D.33
Furlani, T.R.34
Gwaltney, S.R.35
Heyden, A.36
Hirata, S.37
Hsu, C.P.38
Kedziora, G.39
Khalliulin, R.Z.40
Klunzinger, P.41
Lee, A.M.42
Lee, M.S.43
Liang, W.44
Lotan, I.45
Nair, N.46
Peters, B.47
Proynov, E.I.48
Pieniazek, P.A.49
Min Rhee, Y.50
Ritchie, J.51
Rosta, E.52
David Sherrill, C.53
Simmonett, A.C.54
Subotnik, J.E.55
Lee Woodcock Iii, H.56
Zhang, W.57
Bell, A.T.58
Chakraborty, A.K.59
Chipman, D.M.60
Keil, F.J.61
Warshel, A.62
Hehre, W.J.63
Schaefer Iii, H.F.64
Kong, J.65
Krylov, A.I.66
Gill, P.M.W.67
Head-Gordon, M.68
more..
-
27
-
-
0019883174
-
-
10.1021/bi00507a030
-
R. Wolfenden, L. Andersson, P. M. Cullis, and C. C. B. Southgate, Biochemistry 20 (4), 849 (1981). 10.1021/bi00507a030
-
(1981)
Biochemistry
, vol.20
, Issue.4
, pp. 849
-
-
Wolfenden, R.1
Andersson, L.2
Cullis, P.M.3
Southgate, C.C.B.4
|