-
2
-
-
77749298172
-
-
Ponder, J. W.; Wu, C.; Ren, P.; Pande, V. S.; Chodera, J. D.; Schnieders, M. J.; Haque, I.; Mobley, D. L.; Lambrecht, D. S.; DiStasio, R. A., Jr.; Head-Gordon, M.; Clark, G. N.; Johnson, M. E.; Head-Gordon, T. J. Phys. Chem. B 2010, 114, 2549-2564
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 2549-2564
-
-
Ponder, J.W.1
Wu, C.2
Ren, P.3
Pande, V.S.4
Chodera, J.D.5
Schnieders, M.J.6
Haque, I.7
Mobley, D.L.8
Lambrecht, D.S.9
Distasio Jr., R.A.10
Head-Gordon, M.11
Clark, G.N.12
Johnson, M.E.13
Head-Gordon, T.14
-
4
-
-
84887852425
-
-
Lindert, S.; Bucher, D.; Eastman, P.; Pande, V.; McCammon, J. A. J. Chem. Theory Comput. 2013, 9, 4684-4691
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 4684-4691
-
-
Lindert, S.1
Bucher, D.2
Eastman, P.3
Pande, V.4
McCammon, J.A.5
-
5
-
-
3042598406
-
-
Izvekov, S.; Parrinello, M.; Burnham, C. J.; Voth, G. A. J. Chem. Phys. 2004, 120, 10896-913
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 10896-10913
-
-
Izvekov, S.1
Parrinello, M.2
Burnham, C.J.3
Voth, G.A.4
-
6
-
-
34047131782
-
-
Iuchi, S.; Izvekov, S.; Voth, G. A. J. Chem. Phys. 2007, 126, 124505
-
(2007)
J. Chem. Phys.
, vol.126
, pp. 124505
-
-
Iuchi, S.1
Izvekov, S.2
Voth, G.A.3
-
7
-
-
77949709452
-
-
Timko, J.; Bucher, D.; Kuyucak, S. J. Chem. Phys. 2010, 132, 114510
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 114510
-
-
Timko, J.1
Bucher, D.2
Kuyucak, S.3
-
8
-
-
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
-
9
-
-
73549112903
-
-
Bucher, D.; Guidoni, L.; Maurer, P.; Röthlisberger, U. J. Chem. Theory Comput. 2009, 5, 2173-2179
-
(2009)
J. Chem. Theory Comput.
, vol.5
, pp. 2173-2179
-
-
Bucher, D.1
Guidoni, L.2
Maurer, P.3
Röthlisberger, U.4
-
10
-
-
1242346370
-
-
Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269-6271
-
(1987)
J. Phys. Chem.
, vol.91
, pp. 6269-6271
-
-
Berendsen, H.J.C.1
Grigera, J.R.2
Straatsma, T.P.3
-
12
-
-
84874604927
-
-
Cerutti, D. S.; Rice, J. E.; Swope, W. C.; Case, D. A. J. Phys. Chem. B 2013, 117, 2328-38
-
(2013)
J. Phys. Chem. B
, vol.117
, pp. 2328-2338
-
-
Cerutti, D.S.1
Rice, J.E.2
Swope, W.C.3
Case, D.A.4
-
13
-
-
84962383016
-
-
Swope, W. C.; Horn, H. W.; Rice, J. E. J. Phys. Chem. B 2010, 114, 8621-30
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 8621-8630
-
-
Swope, W.C.1
Horn, H.W.2
Rice, J.E.3
-
14
-
-
77952393261
-
-
Karamertzanis, P. G.; Raiteri, P.; Galindo, A. J. Chem. Theory Comput. 2010, 6, 1590-1607
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 1590-1607
-
-
Karamertzanis, P.G.1
Raiteri, P.2
Galindo, A.3
-
16
-
-
84863696122
-
-
Mason, P. E.; Wernersson, E.; Jungwirth, P. J. Phys. Chem. B 2012, 116, 8145-8153
-
(2012)
J. Phys. Chem. B
, vol.116
, pp. 8145-8153
-
-
Mason, P.E.1
Wernersson, E.2
Jungwirth, P.3
-
17
-
-
84873899176
-
-
Vazdar, M.; Jungwirth, P.; Mason, P. E. J. Phys. Chem. B 2013, 117, 1844-1848
-
(2013)
J. Phys. Chem. B
, vol.117
, pp. 1844-1848
-
-
Vazdar, M.1
Jungwirth, P.2
Mason, P.E.3
-
18
-
-
0029011701
-
-
Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; 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, K.M.5
Ferguson, D.M.6
Spellmeyer, D.C.7
Fox, T.8
Caldwell, J.W.9
Kollman, P.A.10
-
19
-
-
56249149240
-
-
McLain, S. E.; Soper, A. K.; Daidone, I.; Smith, J. C.; Watts, A. Angew. Chem., Int. Ed. 2008, 47, 9059-62
-
(2008)
Angew. Chem., Int. Ed.
, vol.47
, pp. 9059-9062
-
-
McLain, S.E.1
Soper, A.K.2
Daidone, I.3
Smith, J.C.4
Watts, A.5
-
20
-
-
45449108973
-
-
McLain, S. E.; Soper, A. K.; Watts, A. Eur. Biophys. J. 2008, 37, 647-55
-
(2008)
Eur. Biophys. J.
, vol.37
, pp. 647-655
-
-
McLain, S.E.1
Soper, A.K.2
Watts, A.3
-
26
-
-
4043057278
-
-
Patel, S.; MacKerell, A. D., Jr.; Brooks, C. L., III. J. Comput. Chem. 2004, 25, 1504-14
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 1504-1514
-
-
Patel, S.1
Mackerell Jr., A.D.2
Brooks III, C.L.3
-
27
-
-
36448999850
-
-
Rick, S. W.; Stuart, S. J.; Berne, B. J. J. Chem. Phys. 1994, 101, 6141-6156
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 6141-6156
-
-
Rick, S.W.1
Stuart, S.J.2
Berne, B.J.3
-
28
-
-
0004016501
-
-
Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926-935
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 926-935
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madura, J.D.3
Impey, R.W.4
Klein, M.L.5
-
29
-
-
33748518255
-
-
Hornak, V.; Abel, R.; Okur, A.; Strockbine, B.; Roitberg, A.; Simmerling, C. Proteins 2006, 65, 712-725
-
(2006)
Proteins
, vol.65
, pp. 712-725
-
-
Hornak, V.1
Abel, R.2
Okur, A.3
Strockbine, B.4
Roitberg, A.5
Simmerling, C.6
-
31
-
-
84860767348
-
-
Götz, A. W.; Williamson, M. J.; Xu, D.; Poole, D.; Le Grand, S.; Walker, R. C. J. Chem. Theory Comput. 2012, 8, 1542-1555
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 1542-1555
-
-
Götz, A.W.1
Williamson, M.J.2
Xu, D.3
Poole, D.4
Le Grand, S.5
Walker, R.C.6
-
32
-
-
84868214675
-
-
Le Grand, S.; Götz, A. W.; Walker, R. C. Comput. Phys. Commun. 2013, 184, 374-380
-
(2013)
Comput. Phys. Commun.
, vol.184
, pp. 374-380
-
-
Le Grand, S.1
Götz, A.W.2
Walker, R.C.3
-
33
-
-
84884192184
-
-
Salomon-Ferrer, R.; Götz, A. W.; Poole, D.; Le Grand, S.; Walker, R. C. J. Chem. Theory Comput. 2013, 9, 3878-3888
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 3878-3888
-
-
Salomon-Ferrer, R.1
Götz, A.W.2
Poole, D.3
Le Grand, S.4
Walker, R.C.5
-
34
-
-
84862614975
-
-
University of California: San Francisco, CA.
-
Case, D. A. AMBER 12; University of California: San Francisco, CA, 2012.
-
(2012)
AMBER 12
-
-
Case, D.A.1
-
35
-
-
84873719639
-
-
Salomon-Ferrer, R.; Case, D. A.; Walker, R. C. WIREs Comput. Mol. Sci. 2013, 3, 198-210
-
(2013)
WIREs Comput. Mol. Sci.
, vol.3
, pp. 198-210
-
-
Salomon-Ferrer, R.1
Case, D.A.2
Walker, R.C.3
-
36
-
-
2942622288
-
-
Horn, H. W.; Swope, W. C.; Pitera, J. W.; Madura, J. D.; Dick, T. J.; Hura, G. L.; Head-Gordon, T. J. Chem. Phys. 2004, 120, 9665-78
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 9665-9678
-
-
Horn, H.W.1
Swope, W.C.2
Pitera, J.W.3
Madura, J.D.4
Dick, T.J.5
Hura, G.L.6
Head-Gordon, T.7
-
37
-
-
73049118608
-
-
Crowley, M. F.; Williamson, M. J.; Walker, R. C. Int. J. Quantum Chem. 2009, 109, 3767-3772
-
(2009)
Int. J. Quantum Chem.
, vol.109
, pp. 3767-3772
-
-
Crowley, M.F.1
Williamson, M.J.2
Walker, R.C.3
-
38
-
-
0026869597
-
-
Loncharich, R. J.; Brooks, B. R.; Pastor, R. W. Biopolymers 1992, 32, 523-535
-
(1992)
Biopolymers
, vol.32
, pp. 523-535
-
-
Loncharich, R.J.1
Brooks, B.R.2
Pastor, R.W.3
-
39
-
-
33750587438
-
-
Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, 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
Dinola, A.4
Haak, J.R.5
-
40
-
-
33646940952
-
-
Ryckaert, J.-P.; Ciccotti, G.; Berendsen, H. J. J. Comput. Phys. 1977, 23, 327-341
-
(1977)
J. Comput. Phys.
, vol.23
, pp. 327-341
-
-
Ryckaert, J.-P.1
Ciccotti, G.2
Berendsen, H.J.3
-
42
-
-
84890116635
-
-
Darden, T.; York, D.; Pedersen, L. J. Chem. Phys. 1993, 98, 10090-10092
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 10090-10092
-
-
Darden, T.1
York, D.2
Pedersen, L.3
-
45
-
-
38449096891
-
-
Hamelberg, D.; de Oliveira, C. A.; McCammon, J. A. J. Chem. Phys. 2007, 127, 155102
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 155102
-
-
Hamelberg, D.1
De Oliveira, C.A.2
McCammon, J.A.3
-
46
-
-
84860497627
-
-
Lindert, S.; Kekenes-Huskey, P. M.; Huber, G.; Pierce, L.; McCammon, J. A. J. Phys. Chem. B 2012, 116, 8449-8459
-
(2012)
J. Phys. Chem. B
, vol.116
, pp. 8449-8459
-
-
Lindert, S.1
Kekenes-Huskey, P.M.2
Huber, G.3
Pierce, L.4
McCammon, J.A.5
-
47
-
-
84865069436
-
-
Shivakumar, D.; Harder, E.; Damm, W.; Friesner, R.; Sherman, W. J. Chem. Theory Comput. 2012, 8, 2553-2558
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 2553-2558
-
-
Shivakumar, D.1
Harder, E.2
Damm, W.3
Friesner, R.4
Sherman, W.5
-
48
-
-
84887126779
-
-
Mayne, C. G.; Saam, J.; Schulten, K.; Tajkhorshid, E.; Gumbart, J. C. J. Comput. Chem. 2013, 34, 2757-70
-
(2013)
J. Comput. Chem.
, vol.34
, pp. 2757-2770
-
-
Mayne, C.G.1
Saam, J.2
Schulten, K.3
Tajkhorshid, E.4
Gumbart, J.C.5
-
49
-
-
77952726376
-
-
Bucher, D.; Guidoni, L.; Carloni, P.; Röthlisberger, U. Biophys. J. 2010, 98, L47-L49
-
(2010)
Biophys. J.
, vol.98
-
-
Bucher, D.1
Guidoni, L.2
Carloni, P.3
Röthlisberger, U.4
-
50
-
-
84878572294
-
-
Jensen, M. Ø.; Jogini, V.; Eastwood, M. P.; Shaw, D. E. J. Gen. Physiol. 2013, 141, 619-632
-
(2013)
J. Gen. Physiol.
, vol.141
, pp. 619-632
-
-
Jensen M.Ø1
Jogini, V.2
Eastwood, M.P.3
Shaw, D.E.4
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