-
1
-
-
0037397987
-
-
Gnanakaran, S.; Nymeyer, H.; Portman, J.; Sanbonmatsu, K. Y.; García, A. E. Curr. Opin. Struct. Biol. 2003, 13 (2) 168-174
-
(2003)
Curr. Opin. Struct. Biol.
, vol.13
, Issue.2
, pp. 168-174
-
-
Gnanakaran, S.1
Nymeyer, H.2
Portman, J.3
Sanbonmatsu, K.Y.4
García, A.E.5
-
2
-
-
0034864528
-
-
Mitsutake, A.; Sugita, Y.; Okamoto, Y. Biopolymers 2001, 60 (2) 96-123
-
(2001)
Biopolymers
, vol.60
, Issue.2
, pp. 96-123
-
-
Mitsutake, A.1
Sugita, Y.2
Okamoto, Y.3
-
4
-
-
84953648015
-
-
Lyubartsev, A. P.; Martsinovski, A. A.; Shevkunov, S. V.; Vorontsov-Velyaminov, P. N. J. Chem. Phys. 1992, 96 (3) 1776-1783
-
(1992)
J. Chem. Phys.
, vol.96
, Issue.3
, pp. 1776-1783
-
-
Lyubartsev, A.P.1
Martsinovski, A.A.2
Shevkunov, S.V.3
Vorontsov-Velyaminov, P.N.4
-
8
-
-
0039924671
-
-
Tesi, M. C.; van Rensburg, E. J. J.; Orlandini, E.; Whittington, S. G. J. Stat. Phys. 1996, 82 (1-2) 155-181
-
(1996)
J. Stat. Phys.
, vol.82
, Issue.1-2
, pp. 155-181
-
-
Tesi, M.C.1
van Rensburg, E.J.J.2
Orlandini, E.3
Whittington, S.G.4
-
10
-
-
33847357757
-
-
Hagen, M.; Kim, B.; Liu, P.; Friesner, R. A.; Berne, B. J. J. Phys. Chem. B 2007, 111 (6) 1416-1423
-
(2007)
J. Phys. Chem. B
, vol.111
, Issue.6
, pp. 1416-1423
-
-
Hagen, M.1
Kim, B.2
Liu, P.3
Friesner, R.A.4
Berne, B.J.5
-
11
-
-
33846202602
-
-
Rodinger, T.; Howell, P. L.; Pomès, R. J. Chem. Theory Comput. 2006, 2 (3) 725-731
-
(2006)
J. Chem. Theory Comput.
, vol.2
, Issue.3
, pp. 725-731
-
-
Rodinger, T.1
Howell, P.L.2
Pomès, R.3
-
12
-
-
54849417403
-
-
Rodinger, T.; Howell, P. L.; Pomès, R. J. Chem. Phys. 2008, 129 (15) 155102
-
(2008)
J. Chem. Phys.
, vol.129
, Issue.15
, pp. 155102
-
-
Rodinger, T.1
Howell, P.L.2
Pomès, R.3
-
13
-
-
46849085002
-
-
Neale, C.; Rodinger, T.; Poms, R. Chem. Phys. Lett. 2008, 460 (1-3) 375-381
-
(2008)
Chem. Phys. Lett.
, vol.460
, Issue.1-3
, pp. 375-381
-
-
Neale, C.1
Rodinger, T.2
Poms, R.3
-
14
-
-
44449093098
-
-
Huang, X.; Bowman, G. R.; Pande, V. S. J. Chem. Phys. 2008, 128 (20) 205106
-
(2008)
J. Chem. Phys.
, vol.128
, Issue.20
, pp. 205106
-
-
Huang, X.1
Bowman, G.R.2
Pande, V.S.3
-
15
-
-
62849084788
-
-
Theory and Applications in Chemistry and Biology; Springer: Berlin
-
Chipot, C.; Pohorille, A. Free Energy Calculations: Theory and Applications in Chemistry and Biology; Springer: Berlin, 2007.
-
(2007)
Free Energy Calculations
-
-
Chipot, C.1
Pohorille, A.2
-
19
-
-
33645722974
-
-
Zhang, W.; Wu, C.; Duan, Y. J. Chem. Phys. 2005, 123 (15) 154105
-
(2005)
J. Chem. Phys.
, vol.123
, Issue.15
, pp. 154105
-
-
Zhang, W.1
Wu, C.2
Duan, Y.3
-
24
-
-
20444363123
-
-
Tsai, H. H.; Reches, M.; Tsai, C. J.; Gunasekaran, K.; Gazit, E.; Nussinov, R. Proc. Natl. Acad. Sci. U. S. A. 2005, 102 (23) 8174-8179
-
(2005)
Proc. Natl. Acad. Sci. U. S. A.
, vol.102
, Issue.23
, pp. 8174-8179
-
-
Tsai, H.H.1
Reches, M.2
Tsai, C.J.3
Gunasekaran, K.4
Gazit, E.5
Nussinov, R.6
-
25
-
-
46549089457
-
-
Denschlag, R.; Lingenheil, M.; Tavan, P. Chem. Phys. Lett. 2008, 458 (1-3) 244-248
-
(2008)
Chem. Phys. Lett.
, vol.458
, Issue.1-3
, pp. 244-248
-
-
Denschlag, R.1
Lingenheil, M.2
Tavan, P.3
-
28
-
-
33847201903
-
-
Beck, D. A. C.; White, G. W. N.; Daggett, V. J. Struct. Biol. 2007, 157 (3) 514-523
-
(2007)
J. Struct. Biol.
, vol.157
, Issue.3
, pp. 514-523
-
-
Beck, D.A.C.1
White, G.W.N.2
Daggett, V.3
-
34
-
-
84986519238
-
-
Kumar, S.; Bouzida, D.; Swendsen, R. H.; Kollman, P. A.; Rosenberg, J. M. J. Comput. Chem. 1992, 13 (8) 1011-1021
-
(1992)
J. Comput. Chem.
, vol.13
, Issue.8
, pp. 1011-1021
-
-
Kumar, S.1
Bouzida, D.2
Swendsen, R.H.3
Kollman, P.A.4
Rosenberg, J.M.5
-
35
-
-
33947398571
-
-
Chodera, J. D.; Swope, W. C.; Pitera, J. W.; Seok, C.; Dill, K. A. J. Chem. Theory Comput. 2007, 3 (1) 26-41
-
(2007)
J. Chem. Theory Comput.
, vol.3
, Issue.1
, pp. 26-41
-
-
Chodera, J.D.1
Swope, W.C.2
Pitera, J.W.3
Seok, C.4
Dill, K.A.5
-
37
-
-
38349105721
-
-
Park, S. Phys. Rev. E 2008, 77 (1) 016709
-
(2008)
Phys. Rev. E
, vol.77
, Issue.1
, pp. 016709
-
-
Park, S.1
-
42
-
-
0037157317
-
-
Fukunishi, H.; Watanabe, O.; Takada, S. J. Chem. Phys. 2002, 116 (20) 9058-9067
-
(2002)
J. Chem. Phys.
, vol.116
, Issue.20
, pp. 9058-9067
-
-
Fukunishi, H.1
Watanabe, O.2
Takada, S.3
-
43
-
-
40549122637
-
-
Gallicchio, E.; Levy, R. M.; Parashar, M. J. Comput. Chem. 2008, 29 (5) 788-794
-
(2008)
J. Comput. Chem.
, vol.29
, Issue.5
, pp. 788-794
-
-
Gallicchio, E.1
Levy, R.M.2
Parashar, M.3
-
44
-
-
67650296403
-
-
Luckow, A.; Jha, S.; Kim, J.; Merzky, A.; Schnor, B. Phil. Trans. R. Soc. A 2009, 367 (1897) 2595-2606
-
(2009)
Phil. Trans. R. Soc. A
, vol.367
, Issue.1897
, pp. 2595-2606
-
-
Luckow, A.1
Jha, S.2
Kim, J.3
Merzky, A.4
Schnor, B.5
-
45
-
-
25144525158
-
-
Woods, C. J.; Ng, M. H.; Johnston, S.; Murdock, S. E.; Wu, B.; Tai, K.; Fangohr, H.; Jeffreys, P.; Cox, S.; Frey, J. G.; Sansom, M. S. P.; Essex, J. W. Phil. Trans. R. Soc. A 2005, 363 (1833) 2017-2035
-
(2005)
Phil. Trans. R. Soc. A
, vol.363
, Issue.1833
, pp. 2017-2035
-
-
Woods, C.J.1
Ng, M.H.2
Johnston, S.3
Murdock, S.E.4
Wu, B.5
Tai, K.6
Fangohr, H.7
Jeffreys, P.8
Cox, S.9
Frey, J.G.10
Sansom, M.S.P.11
Essex, J.W.12
-
47
-
-
48249117491
-
-
Bowman, G. R.; Huang, X.; Yao, Y.; Sun, J.; Carlsson, G.; Guibas, L. J.; Pande, V. S. J. Am. Chem. Soc. 2008, 130 (30) 9676-9678
-
(2008)
J. Am. Chem. Soc.
, vol.130
, Issue.30
, pp. 9676-9678
-
-
Bowman, G.R.1
Huang, X.2
Yao, Y.3
Sun, J.4
Carlsson, G.5
Guibas, L.J.6
Pande, V.S.7
-
48
-
-
58149145466
-
-
Shen, H.; Czaplewski, C.; Liwo, A.; Scheraga, H. A. J. Chem. Theory Comput. 2008, 4 (8) 1386-1400
-
(2008)
J. Chem. Theory Comput.
, vol.4
, Issue.8
, pp. 1386-1400
-
-
Shen, H.1
Czaplewski, C.2
Liwo, A.3
Scheraga, H.A.4
-
49
-
-
65249100163
-
-
Czaplewski, C.; Kalinowski, S.; Liwo, A.; Scheraga, H. A. J. Chem. Theory Comput. 2009, 5 (3) 627-640
-
(2009)
J. Chem. Theory Comput.
, vol.5
, Issue.3
, pp. 627-640
-
-
Czaplewski, C.1
Kalinowski, S.2
Liwo, A.3
Scheraga, H.A.4
-
50
-
-
63449091255
-
-
Henry, R. M.; Yu, C. H.; Rodinger, T.; Pomès, R. J. Mol. Biol. 2009, 387 (5) 1165-1185
-
(2009)
J. Mol. Biol.
, vol.387
, Issue.5
, pp. 1165-1185
-
-
Henry, R.M.1
Yu, C.H.2
Rodinger, T.3
Pomès, R.4
-
51
-
-
1542281813
-
-
Miao, M.; Bellingham, C. M.; Stahl, R. J.; Sitarz, E. E.; Lane, C. J.; Keeley, F. W. J. Biol. Chem. 2003, 278 (49) 48553-48562
-
(2003)
J. Biol. Chem.
, vol.278
, Issue.49
, pp. 48553-48562
-
-
Miao, M.1
Bellingham, C.M.2
Stahl, R.J.3
Sitarz, E.E.4
Lane, C.J.5
Keeley, F.W.6
-
52
-
-
33846250450
-
-
Rauscher, S.; Baud, S.; Miao, M.; Keeley, F. W.; Pomès, R. Structure 2006, 14 (11) 1667-1676
-
(2006)
Structure
, vol.14
, Issue.11
, pp. 1667-1676
-
-
Rauscher, S.1
Baud, S.2
Miao, M.3
Keeley, F.W.4
Pomès, R.5
-
53
-
-
33644922674
-
-
Baer, M.; Schreiner, E.; Kohlmeyer, A.; Rousseau, R.; Marx, D. J. Phys. Chem. B 2006, 110 (8) 3576-3587
-
(2006)
J. Phys. Chem. B
, vol.110
, Issue.8
, pp. 3576-3587
-
-
Baer, M.1
Schreiner, E.2
Kohlmeyer, A.3
Rousseau, R.4
Marx, D.5
-
54
-
-
27344454932
-
-
van der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. J. Comput. Chem. 2005, 26 (16) 1701-1718
-
(2005)
J. Comput. Chem.
, vol.26
, Issue.16
, pp. 1701-1718
-
-
van der Spoel, D.1
Lindahl, E.2
Hess, B.3
Groenhof, G.4
Mark, A.E.5
Berendsen, H.J.C.6
-
55
-
-
0035789518
-
-
Lindahl, E.; Hess, B.; van der Spoel, D. J. Mol. Model. 2001, 7 (8) 306-317
-
(2001)
J. Mol. Model.
, vol.7
, Issue.8
, pp. 306-317
-
-
Lindahl, E.1
Hess, B.2
van der Spoel, D.3
-
56
-
-
0029912748
-
-
Jorgensen, W. L.; Maxwell, D. S.; Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118 (45) 11225-11236
-
(1996)
J. Am. Chem. Soc.
, vol.118
, Issue.45
, pp. 11225-11236
-
-
Jorgensen, W.L.1
Maxwell, D.S.2
Tirado-Rives, J.3
-
57
-
-
0035913529
-
-
Kaminski, G. A.; Friesner, R. A.; Tirado-Rives, J.; Jorgensen, W. L. J. Phys. Chem. B 2001, 105 (28) 6474-6487
-
(2001)
J. Phys. Chem. B
, vol.105
, Issue.28
, pp. 6474-6487
-
-
Kaminski, G.A.1
Friesner, R.A.2
Tirado-Rives, J.3
Jorgensen, W.L.4
-
58
-
-
0004016501
-
-
Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79 (2) 926-935
-
(1983)
J. Chem. Phys.
, vol.79
, Issue.2
, pp. 926-935
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madura, J.D.3
Impey, R.W.4
Klein, M.L.5
-
59
-
-
33646940952
-
-
Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23 (3) 327-341
-
(1977)
J. Comput. Phys.
, vol.23
, Issue.3
, pp. 327-341
-
-
Ryckaert, J.P.1
Ciccotti, G.2
Berendsen, H.J.C.3
-
60
-
-
33846823909
-
-
Darden, T.; York, D.; Pedersen, L. J. Chem. Phys. 1993, 98 (12) 10089-10092
-
(1993)
J. Chem. Phys.
, vol.98
, Issue.12
, pp. 10089-10092
-
-
Darden, T.1
York, D.2
Pedersen, L.3
-
61
-
-
33645961739
-
-
Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. J. Chem. Phys. 1995, 103 (19) 8577-8593
-
(1995)
J. Chem. Phys.
, vol.103
, Issue.19
, pp. 8577-8593
-
-
Essmann, U.1
Perera, L.2
Berkowitz, M.L.3
Darden, T.4
Lee, H.5
Pedersen, L.G.6
-
62
-
-
84943502952
-
-
Nosé, S. Mol. Phys. 1984, 52 (2) 255-268
-
(1984)
Mol. Phys.
, vol.52
, Issue.2
, pp. 255-268
-
-
Nosé, S.1
-
63
-
-
0001538909
-
-
Hoover, W. G. Phys. Rev. A 1985, 31 (3) 1695-1697
-
(1985)
Phys. Rev. A
, vol.31
, Issue.3
, pp. 1695-1697
-
-
Hoover, W.G.1
-
64
-
-
5744249209
-
-
Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H.; Teller, E. J. Chem. Phys. 1953, 21 (6) 1087-1092
-
(1953)
J. Chem. Phys.
, vol.21
, Issue.6
, pp. 1087-1092
-
-
Metropolis, N.1
Rosenbluth, A.W.2
Rosenbluth, M.N.3
Teller, A.H.4
Teller, E.5
-
65
-
-
46249092554
-
-
Hess, B.; Kutzner, C.; van der Spoel, D.; Lindahl, E. J. Chem. Theory Comput. 2008, 4 (3) 435-447
-
(2008)
J. Chem. Theory Comput.
, vol.4
, Issue.3
, pp. 435-447
-
-
Hess, B.1
Kutzner, C.2
van der Spoel, D.3
Lindahl, E.4
-
66
-
-
0000388705
-
-
Hess, B.; Bekker, H.; Berendsen, H. J. C.; Fraaije, J. J. Comput. Chem. 1997, 18 (12) 1463-1472
-
(1997)
J. Comput. Chem.
, vol.18
, Issue.12
, pp. 1463-1472
-
-
Hess, B.1
Bekker, H.2
Berendsen, H.J.C.3
Fraaije, J.4
-
69
-
-
0029878720
-
-
Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graphics 1996, 14 (1) 33-38
-
(1996)
J. Mol. Graphics
, vol.14
, Issue.1
, pp. 33-38
-
-
Humphrey, W.1
Dalke, A.2
Schulten, K.3
-
71
-
-
25444481354
-
-
Liu, P.; Kim, B.; Friesner, R. A.; Berne, B. J. Proc. Natl. Acad. Sci. U. S. A. 2005, 102 (39) 13749-13754
-
(2005)
J. Proc. Natl. Acad. Sci. U. S. A.
, vol.102
, Issue.39
, pp. 13749-13754
-
-
Liu, P.1
Kim, B.2
Friesner, R.A.3
Berne, B.4
-
72
-
-
0000421976
-
-
Thirumalai, D.; Mountain, R. D.; Kirkpatrick, T. R. Phys. Rev. A 1989, 39 (7) 3563-3574
-
(1989)
Phys. Rev. A
, vol.39
, Issue.7
, pp. 3563-3574
-
-
Thirumalai, D.1
Mountain, R.D.2
Kirkpatrick, T.R.3
-
73
-
-
1542375359
-
-
Rousseau, R.; Schreiner, E.; Kohlmeyer, A.; Marx, D. Biophys. J. 2004, 86 (3) 1393-1407
-
(2004)
Biophys. J.
, vol.86
, Issue.3
, pp. 1393-1407
-
-
Rousseau, R.1
Schreiner, E.2
Kohlmeyer, A.3
Marx, D.4
-
74
-
-
2542466263
-
-
Schreiner, E.; Nicolini, C.; Ludolph, B.; Ravindra, R.; Otte, N.; Kohlmeyer, A.; Rousseau, R.; Winter, R.; Marx, D. Phys. Rev. Lett. 2004, 92 (14) 148101
-
(2004)
Phys. Rev. Lett.
, vol.92
, Issue.14
, pp. 148101
-
-
Schreiner, E.1
Nicolini, C.2
Ludolph, B.3
Ravindra, R.4
Otte, N.5
Kohlmeyer, A.6
Rousseau, R.7
Winter, R.8
Marx, D.9
-
75
-
-
47149107224
-
-
Monticelli, L.; Sorin, E. J.; Tieleman, D. P.; Pande, V. S.; Colombo, G. J. Comput. Chem. 2008, 29 (11) 1740-1752
-
(2008)
J. Comput. Chem.
, vol.29
, Issue.11
, pp. 1740-1752
-
-
Monticelli, L.1
Sorin, E.J.2
Tieleman, D.P.3
Pande, V.S.4
Colombo, G.5
-
76
-
-
22944453404
-
-
Rathore, N.; Chopra, M.; de Pablo, J. J. J. Chem. Phys. 2005, 122 (2) 024111
-
(2005)
J. Chem. Phys.
, vol.122
, Issue.2
, pp. 024111
-
-
Rathore, N.1
Chopra, M.2
de Pablo, J.J.3
|