-
3
-
-
84953648015
-
-
A. P. Lyubartsev, A. A. Martsinovski, S. V. Shevkunov, P. N. Vorontsov-Velyaminov, J. Chem. Phys. 1992, 96, 1776.
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 1776
-
-
Lyubartsev, A.P.1
Martsinovski, A.A.2
Shevkunov, S.V.3
Vorontsov-Velyaminov, P.N.4
-
7
-
-
33947405744
-
-
J. Chang, A. M. Lenhoff, S. I. Sandler, J. Phys. Chem. B 2007, 111, 2098.
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 2098
-
-
Chang, J.1
Lenhoff, A.M.2
Sandler, S.I.3
-
9
-
-
36248975150
-
-
Last accessed July 23, 2012
-
D. van der Spoel, E. Lindahl, B. Hess, A. R. van Buuren, E. Apol, P. J. Meulenhoff, D. P. Tieleman, A. L. T. M. Sijbers, K. A. Feenstra, R. van Drunen, H. J. C. Berendsen, Gromacs User Manual version 4.5.4. www.gromacs.org, 2010. Last accessed July 23, 2012.
-
(2010)
Gromacs User Manual Version 4.5.4
-
-
Van Der Spoel, D.1
Lindahl, E.2
Hess, B.3
Van Buuren, A.R.4
Apol, E.5
Meulenhoff, P.J.6
Tieleman, D.P.7
Sijbers, A.L.T.M.8
Feenstra, K.A.9
Van Drunen, R.10
Berendsen, H.J.C.11
-
10
-
-
27344454932
-
-
D. van Der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark, H. J. Berendsen, J. Comput. Chem. 2005, 26, 1701.
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 1701
-
-
Van Der Spoel, D.1
Lindahl, E.2
Hess, B.3
Groenhof, G.4
Mark, A.E.5
Berendsen, H.J.6
-
11
-
-
46249092554
-
-
B. Hess, C. Kutzner, D. van Der Spoel, E. Lindahl, J. Chem. Theory Comput. 2008, 4, 435.
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 435
-
-
Hess, B.1
Kutzner, C.2
Van Der Spoel, D.3
Lindahl, E.4
-
12
-
-
78049265751
-
-
University of California: San Francisco.
-
D. A. Case, T. A. Darden, T. E. Cheatham, III, C. L. Simmerling, J. Wang, R. E. Duke, R. Luo, R. C. Walker, W. Zhang, K. M. Merz, B. P. Roberts, B. Wang, S. Hayik, A. Roitberg, G. Seabra, I. Kolossvai, K. F. Wong, F. Paesani, J. Vanicek, J. Liu, X. Wu, S. R. Brozell, T. Steinbrecher, H. Gohlke, Q. Cai, X. Ye, J. Wang, M. -J. Hsieh, G. Cui, D. R. Roe, D. H. Mathews, M. G. Seetin, C. Sagui, V. Babin, T. Luchko, S. Gusarov, A. Kovalenko, P. A. Kollman, AMBER 11; University of California: San Francisco, 2010.
-
(2010)
AMBER 11
-
-
Case, D.A.1
Darden, T.A.2
Cheatham III, T.E.3
Simmerling, C.L.4
Wang, J.5
Duke, R.E.6
Luo, R.7
Walker, R.C.8
Zhang, W.9
Merz, K.M.10
Roberts, B.P.11
Wang, B.12
Hayik, S.13
Roitberg, A.14
Seabra, G.15
Kolossvai, I.16
Wong, K.F.17
Paesani, F.18
Vanicek, J.19
Liu, J.20
Wu, X.21
Brozell, S.R.22
Steinbrecher, T.23
Gohlke, H.24
Cai, Q.25
Ye, X.26
Wang, J.27
Hsieh, M.-J.28
Cui, G.29
Roe, D.R.30
Mathews, D.H.31
Seetin, M.G.32
Sagui, C.33
Babin, V.34
Luchko, T.35
Gusarov, S.36
Kovalenko, A.37
Kollman, P.A.38
more..
-
13
-
-
27344436659
-
-
J. C. Phillips, R. Braun, W. Wang, J. Gumbart, E. Tajkhorshid, E. Villa, C. Chipot, R. D. Skeel, L. Kale, K. Schulten, J. Comput. Chem. 2005, 26, 1781.
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 1781
-
-
Phillips, J.C.1
Braun, R.2
Wang, W.3
Gumbart, J.4
Tajkhorshid, E.5
Villa, E.6
Chipot, C.7
Skeel, R.D.8
Kale, L.9
Schulten, K.10
-
14
-
-
0001603545
-
-
W. Smith, C. Yong, P. Rodger, Mol. Simul. 2002, 28, 385.
-
(2002)
Mol. Simul.
, vol.28
, pp. 385
-
-
Smith, W.1
Yong, C.2
Rodger, P.3
-
16
-
-
0034206682
-
-
(accessed July 23, 2012)
-
A. P. Lyubartsev, A. Laaksonen, Comput. Phys. Commun. 2000, 128, 565; http://www.mmk.su.se/∼sasha/mdynamix/ (accessed July 23, 2012).
-
(2000)
Comput. Phys. Commun.
, vol.128
, pp. 565
-
-
Lyubartsev, A.P.1
Laaksonen, A.2
-
17
-
-
77952390528
-
-
C. D. Christ, A. E. Mark, W. F. van Gunsteren, J. Comput. Chem. 2010, 31, 1569.
-
(2010)
J. Comput. Chem.
, vol.31
, pp. 1569
-
-
Christ, C.D.1
Mark, A.E.2
Van Gunsteren, W.F.3
-
20
-
-
80052785878
-
-
A. S. Paluch, D. L. Mobley, E. J. Maginn, J. Chem. Theor. Comput. 2011, 7, 2910.
-
(2011)
J. Chem. Theor. Comput.
, vol.7
, pp. 2910
-
-
Paluch, A.S.1
Mobley, D.L.2
Maginn, E.J.3
-
21
-
-
33750970530
-
-
F. M. Ytreberg, R. H. Swendsen, D. M. Zuckerman, J. Chem. Phys. 2006, 125, 184114.
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 184114
-
-
Ytreberg, F.M.1
Swendsen, R.H.2
Zuckerman, D.M.3
-
22
-
-
0141990949
-
-
M. R. Shirts, J. W. Pitera, W. C. Swope, V. S. Pande, J. Chem. Phys. 2003, 119, 5740.
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 5740
-
-
Shirts, M.R.1
Pitera, J.W.2
Swope, W.C.3
Pande, V.S.4
-
27
-
-
84946365361
-
-
A. P. Lyubartsev, A. Laaksonen, P. N. Vorontsovvelyaminov, Mol. Phys. 1994, 82, 455.
-
(1994)
Mol. Phys.
, vol.82
, pp. 455
-
-
Lyubartsev, A.P.1
Laaksonen, A.2
Vorontsovvelyaminov, P.N.3
-
28
-
-
0002177215
-
-
A. P. Lyubartsev, A. Laaksonen, P. N. Vorontsovvelyaminov, Mol. Simul. 1996, 18, 43.
-
(1996)
Mol. Simul.
, vol.18
, pp. 43
-
-
Lyubartsev, A.P.1
Laaksonen, A.2
Vorontsovvelyaminov, P.N.3
-
30
-
-
80053061982
-
-
R. Xiong, S. I. Sandler, D. G. Vlachos, J. Phys. Chem. C 2011, 115, 18659.
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 18659
-
-
Xiong, R.1
Sandler, S.I.2
Vlachos, D.G.3
-
31
-
-
79954605494
-
-
A. S. Paluch, J. K. Shah, E. J. Maginn, J. Chem. Theor. Comput. 2011, 7, 1394.
-
(2011)
J. Chem. Theor. Comput.
, vol.7
, pp. 1394
-
-
Paluch, A.S.1
Shah, J.K.2
Maginn, E.J.3
-
32
-
-
79954618686
-
-
A. S. Paluch, D. D. Cryan, III, E. J. Maginn, J. Chem. Eng. Data. 2011, 56, 1587.
-
(2011)
J. Chem. Eng. Data.
, vol.56
, pp. 1587
-
-
Paluch, A.S.1
Cryan III, D.S.2
Maginn, E.J.3
-
33
-
-
0029912748
-
-
W. L. Jorgensen, D. S. Maxwell, J. Tirado-Rives, J. Am. Chem. Soc. 1996, 118, 11225.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 11225
-
-
Jorgensen, W.L.1
Maxwell, D.S.2
Tirado-Rives, J.3
-
34
-
-
1242346370
-
-
H. J. C. Berendsen, J. R. Grigera, T. P. Straatsma, J. Phys. Chem. 1987, 91, 6269.
-
(1987)
J. Phys. Chem.
, vol.91
, pp. 6269
-
-
Berendsen, H.J.C.1
Grigera, J.R.2
Straatsma, T.P.3
-
36
-
-
33750587438
-
-
H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. Dinola, J. R. Haak, J. Chem. Phys. 1984, 81, 3684.
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 3684
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
Dinola, A.4
Haak, J.R.5
-
38
-
-
77951141262
-
-
M. Jorge, N. M. Garrido, A. J. Queimada, I. G. Economou, E. A. Macedo, J. Chem. Theory Comput. 2010, 6, 1018.
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 1018
-
-
Jorge, M.1
Garrido, N.M.2
Queimada, A.J.3
Economou, I.G.4
MacEdo, E.A.5
-
39
-
-
74149092973
-
-
N. M. Garrido, M. Jorge, A. J. Queimada, I. G. Economou, E. A. Macedo, Fluid Phase Eqiuilib. 2010, 289, 148.
-
(2010)
Fluid Phase Eqiuilib.
, vol.289
, pp. 148
-
-
Garrido, N.M.1
Jorge, M.2
Queimada, A.J.3
Economou, I.G.4
MacEdo, E.A.5
-
41
-
-
0000249851
-
-
T. C. Beutler, A. E. Mark, R. C. van Schaik, P. R. Gerber, W. F. van Gunsteren, Chem. Phys. Lett. 1994, 222, 529.
-
(1994)
Chem. Phys. Lett.
, vol.222
, pp. 529
-
-
Beutler, T.C.1
Mark, A.E.2
Van Schaik, R.C.3
Gerber, P.R.4
Van Gunsteren, W.F.5
-
42
-
-
33947397110
-
-
D. L. Mobley, E. Dumont, J. D. Chodera, K. A. Dill, J. Phys. Chem. B 2007, 111, 2242.
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 2242
-
-
Mobley, D.L.1
Dumont, E.2
Chodera, J.D.3
Dill, K.A.4
-
43
-
-
84961979135
-
-
N. M. Garrido, A. J. Queimada, M. Jorge, E. A. Macedo, I. G. Economou, J. Chem. Theory Comput. 2009, 5, 2436.
-
(2009)
J. Chem. Theory Comput.
, vol.5
, pp. 2436
-
-
Garrido, N.M.1
Queimada, A.J.2
Jorge, M.3
MacEdo, E.A.4
Economou, I.G.5
-
44
-
-
0000713081
-
-
U. C. Singh, F. K. Brown, P. A. Bash, P. A. Kollman, J. Am. Chem. Soc. 1987, 109, 1607.
-
(1987)
J. Am. Chem. Soc.
, vol.109
, pp. 1607
-
-
Singh, U.C.1
Brown, F.K.2
Bash, P.A.3
Kollman, P.A.4
-
45
-
-
0023346161
-
-
P. A. Bash, U. C. Singh, R. Langridge, P. A. Kollman, Science 1987, 236, 564.
-
(1987)
Science
, vol.236
, pp. 564
-
-
Bash, P.A.1
Singh, U.C.2
Langridge, R.3
Kollman, P.A.4
-
48
-
-
1642586012
-
-
K. M. Aberg, A. P. Lyubartsev, S. P. Jacobsson, A. Laaksonen, J. Chem. Phys. 2004, 120, 3770.
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 3770
-
-
Aberg, K.M.1
Lyubartsev, A.P.2
Jacobsson, S.P.3
Laaksonen, A.4
-
49
-
-
79954605494
-
-
A. S. Paluch, J. K. Shah, E. J. Maginn, J. Chem. Theory Comput. 2011, 7, 1394.
-
(2011)
J. Chem. Theory Comput.
, vol.7
, pp. 1394
-
-
Paluch, A.S.1
Shah, J.K.2
Maginn, E.J.3
-
54
-
-
33646650705
-
-
M. Tuckerman, B. J. Berne, G. J. Martyna, J. Chem. Phys. 1992, 97, 1990.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 1990
-
-
Tuckerman, M.1
Berne, B.J.2
Martyna, G.J.3
-
55
-
-
0008901450
-
-
W. Jorgensen, J. Briggs, M. Contreras, J. Phys. Chem. 1990, 94, 1683.
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 1683
-
-
Jorgensen, W.1
Briggs, J.2
Contreras, M.3
-
56
-
-
84961979428
-
-
A. P. Lyubartsev, S. P. Jacobsson, G. Sundholm, A. Laaksonen, J. Phys. Chem. B 2001, 105, 7775.
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 7775
-
-
Lyubartsev, A.P.1
Jacobsson, S.P.2
Sundholm, G.3
Laaksonen, A.4
-
58
-
-
0344178265
-
-
A. R. Katritzky, A. A. Oliferenko, P. V. Oliferenko, R. Petrukhin, D. B. Tatham, U. Maran, A. Lomaka, W. E. Acree, J. Chem. Inf. Comput. Sci. 2003, 43, 1794.
-
(2003)
J. Chem. Inf. Comput. Sci.
, vol.43
, pp. 1794
-
-
Katritzky, A.R.1
Oliferenko, A.A.2
Oliferenko, P.V.3
Petrukhin, R.4
Tatham, D.B.5
Maran, U.6
Lomaka, A.7
Acree, W.E.8
-
59
-
-
1642337157
-
-
L. M. L. Nollet, Ed. Marcel. Dekker, Inc.: New York.
-
L. M. L. Nollet, Ed. Hand Book of Water Analysis; Marcel. Dekker, Inc.: New York, 2000.
-
(2000)
Hand Book of Water Analysis
-
-
-
60
-
-
0034959645
-
-
M. H. Abraham, J. He, W. E. Acree, Jr, P. W. Carr, A. J. Dallas, Chemosphere 2001, 44, 855.
-
(2001)
Chemosphere
, vol.44
, pp. 855
-
-
Abraham, M.H.1
He, J.2
Acree Jr., W.E.3
Carr, P.W.4
Dallas, A.J.5
-
61
-
-
0020191310
-
-
E. R. Thomas, B. A. Newman, T. C. Long, D. A. Wood, and, C. A. Eckert, J. Chem. Eng. Data 1982, 27, 399.
-
(1982)
J. Chem. Eng. Data
, vol.27
, pp. 399
-
-
Thomas, E.R.1
Newman, B.A.2
Long, T.C.3
Wood, D.A.4
Eckert, C.A.5
-
63
-
-
0031232663
-
-
G. D. Gruber, D. Langenheim, J. Gmehling, W. Moolan, J. Chem. Eng. Data. 1997, 42, 882.
-
(1997)
J. Chem. Eng. Data.
, vol.42
, pp. 882
-
-
Gruber, G.D.1
Langenheim, D.2
Gmehling, J.3
Moolan, W.4
-
64
-
-
0027677451
-
-
S. Bo, R. Battino, E. Wilhelm, J. Chem. Eng. Data. 1993, 38, 611.
-
(1993)
J. Chem. Eng. Data.
, vol.38
, pp. 611
-
-
Bo, S.1
Battino, R.2
Wilhelm, E.3
-
67
-
-
73349087648
-
-
University of Minnesota: Minneapolis, MN, p.
-
A. V. Marenich, C. P. Kelly, J. D. Thompson, G. D. Hawkins, C. C. Chambers, D. J. Giesen, P. Winget, C. J. Cramer, D. G. Truhlar, Minnesota Solvation Database Manual, Version 2009; University of Minnesota: Minneapolis, MN, 2009. p. 31.
-
(2009)
Minnesota Solvation Database Manual, Version 2009
, pp. 31
-
-
Marenich, A.V.1
Kelly, C.P.2
Thompson, J.D.3
Hawkins, G.D.4
Chambers, C.C.5
Giesen, D.J.6
Winget, P.7
Cramer, C.J.8
Truhlar, D.G.9
-
68
-
-
0009514520
-
-
In; M. R. Reddy, M. D. Erion, Eds.; Kluwer Academic/Plenum: New York.
-
C. J. Cramer, D. G. Truhlar, In Free Energy Calculations in Rational Drug Design;, M. R. Reddy, M. D. Erion, Eds.; Kluwer Academic/Plenum: New York, 2001.
-
(2001)
Free Energy Calculations in Rational Drug Design
-
-
Cramer, C.J.1
Truhlar, D.G.2
-
69
-
-
39749178969
-
-
A. Nicholls, D. L. Mobley, J. P. Guthrie, J. D. Chodera, C. I. Bayly, M. D. Copper, V. S. Pande, J. Med. Chem. 2008, 51, 769.
-
(2008)
J. Med. Chem.
, vol.51
, pp. 769
-
-
Nicholls, A.1
Mobley, D.L.2
Guthrie, J.P.3
Chodera, J.D.4
Bayly, C.I.5
Copper, M.D.6
Pande, V.S.7
-
71
-
-
34548703110
-
-
M. R. Shirts, D. L. Mobley, J. D. Chodera, Ann. Rep. Comput. Chem. 2007, 3, 41.
-
(2007)
Ann. Rep. Comput. Chem.
, vol.3
, pp. 41
-
-
Shirts, M.R.1
Mobley, D.L.2
Chodera, J.D.3
-
72
-
-
84860624605
-
-
N. M. Garrido, I. G. Economou, A. J. Queimada, M. Jorge, E. A. Macedo, AIChE J. 2012, 58, 1929.
-
(2012)
AIChE J.
, vol.58
, pp. 1929
-
-
Garrido, N.M.1
Economou, I.G.2
Queimada, A.J.3
Jorge, M.4
MacEdo, E.A.5
-
74
-
-
34548388395
-
-
Wessa (b), Kendall tau Rank Correlation (v1.0.11) Office for Research Development and Education, URL Last accessed July 23, 2012
-
(b), Wessa, (2012), Kendall tau Rank Correlation (v1.0.11) in Free Statistics Software (v1.1.23-r7), Office for Research Development and Education, URL http://www.wessa.net/rwasp-kendall.wasp/. Last accessed July 23, 2012.
-
(2012)
Free Statistics Software (v1.1.23-r7)
-
-
-
75
-
-
0003474751
-
-
Cambridge University Press: New York, NY.
-
W. H. Press, S. A. Teukolsky, W. T. Vetterling, B. P. Flannery, Numerical Recipes in C: The Art of Scientific Computing; Cambridge University Press: New York, NY, 1992.
-
(1992)
Numerical Recipes in C: The Art of Scientific Computing
-
-
Press, W.H.1
Teukolsky, S.A.2
Vetterling, W.T.3
Flannery, B.P.4
-
76
-
-
67649989726
-
-
K. Dong, G. H. Zhou, X. M. Liu, X. Q. Yao, S. J. Zhang, A. Lyubartsev, J. Phys. Chem. C 2009, 113, 10013.
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 10013
-
-
Dong, K.1
Zhou, G.H.2
Liu, X.M.3
Yao, X.Q.4
Zhang, S.J.5
Lyubartsev, A.6
-
78
-
-
40549111312
-
-
D. L. Mobley, A. E. Barber, II, C. J. Fennell, K. A. Dill, J. Phys. Chem. B 2008, 112, 2405.
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 2405
-
-
Mobley, D.L.1
Barber, A.E.I.I.2
Fennell, C.J.3
Dill, K.A.4
-
81
-
-
37049088511
-
-
M. H. Abraham, G. S. Whiting, J. Chem. Soc., Perkin Trans. 2, 1990, 291.
-
(1990)
J. Chem. Soc., Perkin Trans.
, vol.2
, pp. 291
-
-
Abraham, M.H.1
Whiting, G.S.2
-
82
-
-
84863103481
-
-
D. L. Mobley, S. Liu, D. S. Cerutti, W. C. Swope, J. E. Rice, J. Comput. Aided Mol. Des. 2012, 26, 551.
-
(2012)
J. Comput. Aided Mol. Des.
, vol.26
, pp. 551
-
-
Mobley, D.L.1
Liu, S.2
Cerutti, D.S.3
Swope, W.C.4
Rice, J.E.5
-
86
-
-
80053240061
-
-
N. M. Garrido, M. Jorge, A. J. Queimada, J. R. B. Gomes, I. G. Economou, E. A., Phys. Chem. Chem. Phys. 2011, 13, 17384.
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 17384
-
-
Garrido, N.M.1
Jorge, M.2
Queimada, A.J.3
Gomes, J.R.B.4
Economou, I.G.5
-
87
-
-
0037134595
-
-
B. Chen, J. J. Potoff, J. I. Siepmann, J. Phys. Chem. B 2001, 105, 3093.
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 3093
-
-
Chen, B.1
Potoff, J.J.2
Siepmann, J.I.3
-
88
-
-
0032484752
-
-
G. C. Boulougouris, I. G. Economou, D. N. Theodorou, J. Phys. Chem. B 1998, 102, 1029.
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 1029
-
-
Boulougouris, G.C.1
Economou, I.G.2
Theodorou, D.N.3
-
89
-
-
0037157290
-
-
Q. Yan, R. Faller, J. J. de Pablo, J. Chem. Phys. 2002, 116, 8745.
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 8745
-
-
Yan, Q.1
Faller, R.2
De Pablo, J.J.3
-
90
-
-
79961132625
-
-
B. Knapp, S. Frantal, M. Cibena, W. Schreiner, P. Bauer, J Comput. Biol. 2011, 18, 997.
-
(2011)
J Comput. Biol.
, vol.18
, pp. 997
-
-
Knapp, B.1
Frantal, S.2
Cibena, M.3
Schreiner, W.4
Bauer, P.5
-
92
-
-
0037103003
-
-
L. J. Smith, X. Daura, W. F. Van Gunsteren, Proteins 2002, 48, 487.
-
(2002)
Proteins
, vol.48
, pp. 487
-
-
Smith, L.J.1
Daura, X.2
Van Gunsteren, W.F.3
-
98
-
-
84872603556
-
-
Available at (accessed July 23, 2012)
-
Available at: http://beren.engr.udel.edu/doku.php/clusters:schumann:start (accessed July 23, 2012).
-
-
-
|