-
2
-
-
0042640726
-
-
0021-9606,. 10.1063/1.1734110
-
B. Widom, J. Chem. Phys. 0021-9606 39, 2808 (1963). 10.1063/1.1734110
-
(1963)
J. Chem. Phys.
, vol.39
, pp. 2808
-
-
Widom, B.1
-
3
-
-
36849122972
-
-
0021-9606,. 10.1063/1.1740409
-
R. W. Zwanzig, J. Chem. Phys. 0021-9606 22, 1420 (1954). 10.1063/1.1740409
-
(1954)
J. Chem. Phys.
, vol.22
, pp. 1420
-
-
Zwanzig, R.W.1
-
4
-
-
0037440856
-
-
0021-9606,. 10.1063/1.1537241
-
N. Lu, J. K. Singh, and D. Kofke, J. Chem. Phys. 0021-9606 118, 2977 (2003). 10.1063/1.1537241
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 2977
-
-
Lu, N.1
Singh, J.K.2
Kofke, D.3
-
5
-
-
5244304444
-
-
0021-9991,. 10.1016/0021-9991(76)90078-4
-
C. H. Bennett, J. Comput. Phys. 0021-9991 22, 245 (1976). 10.1016/0021-9991(76)90078-4
-
(1976)
J. Comput. Phys.
, vol.22
, pp. 245
-
-
Bennett, C.H.1
-
6
-
-
24144479792
-
Solvation free energies of amino acid side chain analogs for common molecular mechanics water models
-
DOI 10.1063/1.1877132, 134508
-
M. R. Shirts and V. S. Pande, J. Chem. Phys. 0021-9606 122, 134508 (2005). 10.1063/1.1877132 (Pubitemid 41237237)
-
(2005)
Journal of Chemical Physics
, vol.122
, Issue.13
, pp. 1-13
-
-
Shirts, M.R.1
Pande, V.S.2
-
7
-
-
33947405744
-
Solvation free energy of amino acids and side-chain analogues
-
DOI 10.1021/jp0620163
-
J. Chang, A. M. Lenhoff, and S. I. Sandler, J. Phys. Chem. B 1089-5647 111, 2098 (2007). 10.1021/jp0620163 (Pubitemid 46456207)
-
(2007)
Journal of Physical Chemistry B
, vol.111
, Issue.8
, pp. 2098-2106
-
-
Chang, J.1
Lenhoff, A.M.2
Sandler, S.I.3
-
8
-
-
4243754128
-
-
0031-9007, 10.1103/PhysRevLett.78.2690;, J. Stat. Phys. 0022-4715 90, 1481 (1998). 10.1023/A:1023208217925
-
C. Jarzynski, Phys. Rev. Lett. 0031-9007 78, 2690 (1997) 10.1103/PhysRevLett.78.2690; G. E. Crooks, J. Stat. Phys. 0022-4715 90, 1481 (1998). 10.1023/A:1023208217925
-
(1997)
Phys. Rev. Lett.
, vol.78
, pp. 2690
-
-
Jarzynski, C.1
Crooks, G.E.2
-
9
-
-
0035957434
-
-
0027-8424, 10.1073/pnas.071034098;, Macromolecules 0024-9297 41, 2283 (2008). 10.1021/ma702070n
-
G. Hummer and A. Szabo, Proc. Natl. Acad. Sci. U.S.A. 0027-8424 98, 3658 (2001) 10.1073/pnas.071034098; B. Hess, C. Peter, T. Ozal, and N. F. A. van der Vegt, Macromolecules 0024-9297 41, 2283 (2008). 10.1021/ma702070n
-
(2001)
Proc. Natl. Acad. Sci. U.S.A.
, vol.98
, pp. 3658
-
-
Hummer, G.1
Szabo, A.2
Hess, B.3
Peter, C.4
Ozal, T.5
Van Der Vegt, N.F.A.6
-
10
-
-
6644221271
-
Efficient, multiple-range random walk algorithm to calculate the density of states
-
DOI 10.1103/PhysRevLett.86.2050
-
F. P. Wang and D. Landau, Phys. Rev. Lett. 0031-9007 86, 2050 (2001). 10.1103/PhysRevLett.86.2050 (Pubitemid 32254758)
-
(2001)
Physical Review Letters
, vol.86
, Issue.10
, pp. 2050-2053
-
-
Wang, F.1
Landau, D.P.2
-
11
-
-
0000769793
-
-
0026-8976, 10.1080/002689799165008;, Macromolecules 0024-9297 42, 1759 (2009). 10.1021/ma8015294
-
G. C. Boulougouris, I. G. Economou, and D. N. Theodorou, Mol. Phys. 0026-8976 96, 905 (1999) 10.1080/002689799165008; T. Spyriouni, G. C. Boulougouris, and D. N. Theodorou, Macromolecules 0024-9297 42, 1759 (2009). 10.1021/ma8015294
-
(1999)
Mol. Phys.
, vol.96
, pp. 905
-
-
Boulougouris, G.C.1
Economou, I.G.2
Theodorou, D.N.3
Spyriouni, T.4
Boulougouris, G.C.5
Theodorou, D.N.6
-
12
-
-
31144440467
-
A reversible minimum-to-minimum mapping method for the calculation of free-energy differences
-
DOI 10.1063/1.2138701, 034109
-
D. N. Theodorou, J. Chem. Phys. 0021-9606 124, 034109 (2006). 10.1063/1.2138701 (Pubitemid 43133752)
-
(2006)
Journal of Chemical Physics
, vol.124
, Issue.3
, pp. 1-19
-
-
Theodorou, D.N.1
-
13
-
-
84953648015
-
-
0021-9606,. 10.1063/1.462133
-
A. P. Lyubartsev, A. A. Martsinovski, S. V. Shevkunov, and P. N. Vorontsov-Vel'yaminov, J. Chem. Phys. 0021-9606 96, 1776 (1992). 10.1063/1.462133
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 1776
-
-
Lyubartsev, A.P.1
Martsinovski, A.A.2
Shevkunov, S.V.3
Vorontsov-Vel'Yaminov, P.N.4
-
14
-
-
84946365361
-
-
0026-8976,. 10.1080/00268979400100344
-
A. P. Lyubartsev, A. Laaksonen, and P. N. Vorontsov-Velyaminov, Mol. Phys. 0026-8976 82, 455 (1994). 10.1080/00268979400100344
-
(1994)
Mol. Phys.
, vol.82
, pp. 455
-
-
Lyubartsev, A.P.1
Laaksonen, A.2
Vorontsov-Velyaminov, P.N.3
-
15
-
-
0002177215
-
-
0892-7022,. 10.1080/08927029608022353
-
A. P. Lyubartsev, A. Laaksonen, and P. N. Vorontsov-Velyaminov, Mol. Simul. 0892-7022 18, 43 (1996). 10.1080/08927029608022353
-
(1996)
Mol. Simul.
, vol.18
, pp. 43
-
-
Lyubartsev, A.P.1
Laaksonen, A.2
Vorontsov-Velyaminov, P.N.3
-
16
-
-
84961979428
-
Solubility of organic compounds in water/octanol systems. A expanded ensemble molecular dynamics simulation study of log P parameters
-
DOI 10.1021/jp0036902
-
A. P. Lyubartsev, S. P. Jacobsson, G. Sundholm, and A. Laaksonen, J. Phys. Chem. B 1089-5647 105, 7775 (2001). 10.1021/jp0036902 (Pubitemid 35338900)
-
(2001)
Journal of Physical Chemistry B
, vol.105
, Issue.32
, pp. 7775-7782
-
-
Lyubartsev, A.P.1
Jacobsson, S.P.2
Sundholm, G.3
Laaksonen, A.4
-
18
-
-
0033750752
-
Chemical potential of aromatic compounds in pure n-alkanes using expanded ensemble Monte Carlo simulations
-
DOI 10.1021/jp993486i
-
A. A. Khare and G. C. Rutledge, J. Phys. Chem. B 1089-5647 104, 3639 (2000). 10.1021/jp993486i (Pubitemid 30858510)
-
(2000)
Journal of Physical Chemistry B
, vol.104
, Issue.15
, pp. 3639-3644
-
-
Khare, A.A.1
Rutledge, G.C.2
-
19
-
-
0000574423
-
-
1089-5647,. 10.1021/jp994063j
-
G. C. Boulougouris, J. R. Errington, I. G. Economou, A. Z. Panagiotopoulos, and D. N. Theodorou, J. Phys. Chem. B 1089-5647 104, 4958 (2000). 10.1021/jp994063j
-
(2000)
J. Phys. Chem. B
, vol.104
, pp. 4958
-
-
Boulougouris, G.C.1
Errington, J.R.2
Economou, I.G.3
Panagiotopoulos, A.Z.4
Theodorou, D.N.5
-
20
-
-
0038814078
-
-
0021-9606,. 10.1063/1.1565329
-
J. Chang and S. I. Sandler, J. Chem. Phys. 0021-9606 118, 8390 (2003). 10.1063/1.1565329
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 8390
-
-
Chang, J.1
Sandler, S.I.2
-
21
-
-
1542530921
-
-
0021-9606,. 10.1063/1.1638377
-
J. Chang, A. M. Lenhoff, and S. I. Sandler, J. Chem. Phys. 0021-9606 120, 3003 (2004). 10.1063/1.1638377
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 3003
-
-
Chang, J.1
Lenhoff, A.M.2
Sandler, S.I.3
-
22
-
-
27544476888
-
The combined simulation approach of atomistic and continuum models for the thermodynamics of lysozyme crystals
-
DOI 10.1021/jp0525989
-
J. Chang, A. M. Lenhoff, and S. I. Sandler, J. Phys. Chem. B 1089-5647 109, 19507 (2005). 10.1021/jp0525989 (Pubitemid 41541160)
-
(2005)
Journal of Physical Chemistry B
, vol.109
, Issue.41
, pp. 19507-19515
-
-
Chang, J.1
Lenhoff, A.M.2
Sandler, S.I.3
-
23
-
-
33746931181
-
60 fullerene orientational order-disorder transition
-
DOI 10.1063/1.2219753
-
J. Chang and S. I. Sandler, J. Chem. Phys. 0021-9606 125, 054705 (2006). 10.1063/1.2219753 (Pubitemid 44188429)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.5
, pp. 054705
-
-
Chang, J.1
Sandler, S.I.2
-
24
-
-
1642586012
-
-
0021-9606,. 10.1063/1.1642601
-
K. M. Åberg, A. P. Lyubartsev, S. P. Jacobsson, and A. Laaksonen, J. Chem. Phys. 0021-9606 120, 3770 (2004). 10.1063/1.1642601
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 3770
-
-
Åberg, K.M.1
Lyubartsev, A.P.2
Jacobsson, S.P.3
Laaksonen, A.4
-
25
-
-
0001507120
-
-
1089-5647,. 10.1021/jp981627v
-
J. R. Errington, G. C. Boulougouris, I. G. Economou, A. Z. Panagiotopoulos, and D. N. Theodorou, J. Phys. Chem. B 1089-5647 102, 8865 (1998). 10.1021/jp981627v
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 8865
-
-
Errington, J.R.1
Boulougouris, G.C.2
Economou, I.G.3
Panagiotopoulos, A.Z.4
Theodorou, D.N.5
-
26
-
-
0004016501
-
-
0021-9606,. 10.1063/1.445869
-
W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 0021-9606 79, 926 (1983). 10.1063/1.445869
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 926
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madura, J.D.3
Impey, R.W.4
Klein, M.L.5
-
28
-
-
0034710408
-
-
1089-5647,. 10.1021/jp001044x
-
C. D. Wick, M. G. Martin, and J. I. Siepmann, J. Phys. Chem. B 1089-5647 104, 8008 (2000). 10.1021/jp001044x
-
(2000)
J. Phys. Chem. B
, vol.104
, pp. 8008
-
-
Wick, C.D.1
Martin, M.G.2
Siepmann, J.I.3
-
29
-
-
0037134595
-
-
1089-5647,. 10.1021/jp003882x
-
B. Chen, J. J. Potoff, and J. I. Siepmann, J. Phys. Chem. B 1089-5647 105, 3093 (2001). 10.1021/jp003882x
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 3093
-
-
Chen, B.1
Potoff, J.J.2
Siepmann, J.I.3
-
30
-
-
78751661892
-
-
0026-8976,. 10.1080/00268979300100641
-
L. R. Dodd, T. D. Boone, and D. N. Theodorou, Mol. Phys. 0026-8976 78, 961 (1993). 10.1080/00268979300100641
-
(1993)
Mol. Phys.
, vol.78
, pp. 961
-
-
Dodd, L.R.1
Boone, T.D.2
Theodorou, D.N.3
-
31
-
-
0000249851
-
-
0009-2614, 10.1016/0009-2614(94)00397-1;, Mol. Simul. 0892-7022 28, 45 (2002). 10.1080/08927020211973
-
T. C. Beutler, A. E. Mark, R. C. van Shaik, P. R. Gerber, and W. F. van Gunsteren, Chem. Phys. Lett. 0009-2614 222, 529 (1994) 10.1016/0009-2614(94) 00397-1; J. W. Pitera and W. F. van Gunsteren, Mol. Simul. 0892-7022 28, 45 (2002). 10.1080/08927020211973
-
(1994)
Chem. Phys. Lett.
, vol.222
, pp. 529
-
-
Beutler, T.C.1
Mark, A.E.2
Van Shaik, R.C.3
Gerber, P.R.4
Van Gunsteren, W.F.5
Pitera, J.W.6
Van Gunsteren, W.F.7
-
32
-
-
41349094233
-
Optimizing the ensemble for equilibration in broad-histogram Monte Carlo simulations
-
DOI 10.1103/PhysRevE.70.046701, 046701
-
S. Trebst, D. A. Huse, and M. Troyer, Phys. Rev. E 1063-651X 70, 046701 (2004). 10.1103/PhysRevE.70.046701 (Pubitemid 40010398)
-
(2004)
Physical Review E - Statistical, Nonlinear, and Soft Matter Physics
, vol.70
, pp. 0467011-0467015
-
-
Trebst, S.1
Huse, D.A.2
Troyer, M.3
-
33
-
-
36849103820
-
-
0021-9606,. 10.1063/1.1674820
-
J. D. Weeks, D. Chandler, and H. C. Andersen, J. Chem. Phys. 0021-9606 54, 5237 (1971). 10.1063/1.1674820
-
(1971)
J. Chem. Phys.
, vol.54
, pp. 5237
-
-
Weeks, J.D.1
Chandler, D.2
Andersen, H.C.3
-
34
-
-
69249171603
-
-
NIST Chemistry WebBook.
-
NIST Chemistry WebBook, http://webbook.nist.gov/chemistry.
-
-
-
-
36
-
-
0019883174
-
-
0006-2960,. 10.1021/bi00507a030
-
R. Wolfenden, L. Andersson, P. M. Cullis, and C. C. B. Southgate, Biochemistry 0006-2960 20, 849 (1981). 10.1021/bi00507a030
-
(1981)
Biochemistry
, vol.20
, pp. 849
-
-
Wolfenden, R.1
Andersson, L.2
Cullis, P.M.3
Southgate, C.C.B.4
|