-
1
-
-
0032003667
-
Simulation of polymer melts. I. Coarse-graining procedure for polycarbonates
-
10.1002/(SICI)1521-4044(199802)49:2/3<61::AID-APOL61>3.0.CO;2-V
-
W. Tschöp, K. Kremer, J. Batoulis, T. Bürger, and O. Hahn, " Simulation of polymer melts. I. Coarse-graining procedure for polycarbonates.," Acta Polym. 49, 61-74 (1998). 10.1002/(SICI)1521- 4044(199802)49:2/3<61::AID-APOL61>3.0.CO;2-V
-
(1998)
Acta Polym.
, vol.49
, pp. 61-74
-
-
Tschöp, W.1
Kremer, K.2
Batoulis, J.3
Bürger, T.4
Hahn, O.5
-
2
-
-
0042783950
-
Deriving effective mesoscale potentials from atomistic simulations
-
10.1002/jcc.10307
-
D. Reith, M. Pütz, and F. Müller-Plathe, " Deriving effective mesoscale potentials from atomistic simulations.," J. Comput. Chem. 24, 1624-1636 (2003). 10.1002/jcc.10307
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 1624-1636
-
-
Reith, D.1
Pütz, M.2
Müller-Plathe, F.3
-
3
-
-
33645078713
-
Calculation of effective interaction potentials from radial distribution functions: A reverse Monte Carlo approach
-
10.1103/PhysRevE.52.3730
-
A. P. Lyubartsev and A. Laaksonen, " Calculation of effective interaction potentials from radial distribution functions: A reverse Monte Carlo approach.," Phys. Rev. E 52, 3730-3737 (1995). 10.1103/PhysRevE.52.3730
-
(1995)
Phys. Rev. e
, vol.52
, pp. 3730-3737
-
-
Lyubartsev, A.P.1
Laaksonen, A.2
-
4
-
-
0030543757
-
Empirical potential Monte Carlo simulation of fluid structure
-
10.1016/0301-0104(95)00357-6
-
A. K. Soper, " Empirical potential Monte Carlo simulation of fluid structure.," Chem. Phys. 202, 295-306 (1996). 10.1016/0301-0104(95)00357-6
-
(1996)
Chem. Phys.
, vol.202
, pp. 295-306
-
-
Soper, A.K.1
-
5
-
-
33644929350
-
Multiscale coarse graining of liquid-state systems
-
10.1063/1.2038787
-
S. Izvekov and G. A. Voth, " Multiscale coarse graining of liquid-state systems.," J. Chem. Phys. 123, 134105 (2005). 10.1063/1.2038787
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 134105
-
-
Izvekov, S.1
Voth, G.A.2
-
6
-
-
34248359980
-
Multiscale coarse-graining and structural correlations: Connections to liquid-state theory
-
10.1021/jp068549t
-
W. G. Noid, J. Chu, G. S. Ayton, and G. A. Voth, " Multiscale coarse-graining and structural correlations: Connections to liquid-state theory.," J. Phys. Chem. B 111, 4116-4127 (2007). 10.1021/jp068549t
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 4116-4127
-
-
Noid, W.G.1
Chu, J.2
Ayton, G.S.3
Voth, G.A.4
-
7
-
-
54949109484
-
The relative entropy is fundamental to multiscale and inverse thermodynamic problems
-
10.1063/1.2992060
-
M. S. Shell, " The relative entropy is fundamental to multiscale and inverse thermodynamic problems.," J. Chem. Phys. 129, 144108 (2008). 10.1063/1.2992060
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 144108
-
-
Shell, M.S.1
-
8
-
-
79952512739
-
Coarse-graining errors and numerical optimization using a relative entropy framework
-
10.1063/1.3557038
-
A. Chaimovich and M. S. Shell, " Coarse-graining errors and numerical optimization using a relative entropy framework.," J. Chem. Phys. 134, 094112 (2011). 10.1063/1.3557038
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 094112
-
-
Chaimovich, A.1
Shell, M.S.2
-
9
-
-
62349083916
-
Anomalous waterlike behavior in spherically-symmetric water models optimized with the relative entropy
-
10.1039/b818512c
-
A. Chaimovich and M. S. Shell, " Anomalous waterlike behavior in spherically-symmetric water models optimized with the relative entropy.," Phys. Chem. Chem. Phys. 11, 1901-1915 (2009). 10.1039/b818512c
-
(2009)
Phys. Chem. Chem. Phys.
, vol.11
, pp. 1901-1915
-
-
Chaimovich, A.1
Shell, M.S.2
-
10
-
-
80455129103
-
Smoothing protein energy landscapes by integrating folding models with structure prediction
-
10.1016/j.bpj.2011.09.036
-
A. Pritchard-Bell and M. S. Shell, " Smoothing protein energy landscapes by integrating folding models with structure prediction.," Biophys. J. 101, 2251-2259 (2011). 10.1016/j.bpj.2011.09.036
-
(2011)
Biophys. J.
, vol.101
, pp. 2251-2259
-
-
Pritchard-Bell, A.1
Shell, M.S.2
-
11
-
-
84864190711
-
A new multiscale algorithm and its application to coarse-grained peptide models for self-assembly
-
10.1021/jp2114994
-
S. P. Carmichael and M. S. Shell, " A new multiscale algorithm and its application to coarse-grained peptide models for self-assembly.," J. Phys. Chem. B 116, 8383-8393 (2012). 10.1021/jp2114994
-
(2012)
J. Phys. Chem. B
, vol.116
, pp. 8383-8393
-
-
Carmichael, S.P.1
Shell, M.S.2
-
13
-
-
0000016172
-
A stochastic approximation method
-
10.1214/aoms/1177729586
-
H. Robbins and S. Monro, " A stochastic approximation method.," Ann. Math. Stat. 22, 400-407 (1951). 10.1214/aoms/1177729586
-
(1951)
Ann. Math. Stat.
, vol.22
, pp. 400-407
-
-
Robbins, H.1
Monro, S.2
-
15
-
-
80054732060
-
On the use of stochastic Hessian information in optimization methods for machine learning
-
10.1137/10079923X
-
R. H. Byrd, G. M. Chin, W. Neveitt, and J. Nocedal, " On the use of stochastic Hessian information in optimization methods for machine learning.," SIAM J. Optim. 21 (3), 977-995 (2011). 10.1137/10079923X
-
(2011)
SIAM J. Optim.
, vol.21
, Issue.3
, pp. 977-995
-
-
Byrd, R.H.1
Chin, G.M.2
Neveitt, W.3
Nocedal, J.4
-
16
-
-
0028484011
-
The spatial structure in liquid water
-
10.1126/science.265.5176.1219
-
P. G. Kusalik and I. M. Svishchev, " The spatial structure in liquid water.," Science 265, 1219-1221 (1994). 10.1126/science.265.5176.1219
-
(1994)
Science
, vol.265
, pp. 1219-1221
-
-
Kusalik, P.G.1
Svishchev, I.M.2
-
17
-
-
1242346370
-
The missing term in effective pair potentials
-
10.1021/j100308a038
-
H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, " The missing term in effective pair potentials.," J. Phys. Chem. 91, 6269-6271 (1987). 10.1021/j100308a038
-
(1987)
J. Phys. Chem.
, vol.91
, pp. 6269-6271
-
-
Berendsen, H.J.C.1
Grigera, J.R.2
Straatsma, T.P.3
-
18
-
-
73949097591
-
Versatile object-oriented toolkit for coarse-graining applications
-
10.1021/ct900369w
-
V. Rühle, C. Junghans, A. Lukyanov, K. Kremer, and D. Andrienko, " Versatile object-oriented toolkit for coarse-graining applications.," J. Chem. Theory Comput. 5, 3211-3223 (2009). 10.1021/ct900369w
-
(2009)
J. Chem. Theory Comput.
, vol.5
, pp. 3211-3223
-
-
Rühle, V.1
Junghans, C.2
Lukyanov, A.3
Kremer, K.4
Andrienko, D.5
-
19
-
-
46249092554
-
Plbibsc-gromacs 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation
-
10.1021/ct700301q
-
B. Hess, C. Kutzner, D. van der Spoel, and E. Lindahl, " plbibsc-gromacs 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation.," J. Chem. Theory Comput. 4, 435-447 (2008). 10.1021/ct700301q
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 435-447
-
-
Hess, B.1
Kutzner, C.2
Van Der Spoel, D.3
Lindahl, E.4
-
20
-
-
33750587438
-
Molecular dynamics with coupling to an external bath
-
10.1063/1.448118
-
H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, A. DiNola, and J. R. Haak, " Molecular dynamics with coupling to an external bath.," J. Chem. Phys. 81, 3684-3690 (1984). 10.1063/1.448118
-
(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
-
21
-
-
84943200457
-
A leap-frog algorithm for stochastic dynamics
-
10.1080/08927028808080941
-
W. F. van Gunsteren and H. J. C. Berendsen, " A leap-frog algorithm for stochastic dynamics.," Mol. Simul. 1, 173-185 (1988). 10.1080/08927028808080941
-
(1988)
Mol. Simul.
, vol.1
, pp. 173-185
-
-
Van Gunsteren, W.F.1
Berendsen, H.J.C.2
-
23
-
-
84873587483
-
-
GNU Scientific Library Reference Manual (3rd Ed.).
-
M. Galassi, J. Davis, J. Theiler, B. Gough, G. Jungman, P. Alken, M. Booth, and F. Rossi, GNU Scientific Library Reference Manual (3rd Ed.).
-
-
-
Galassi, M.1
Davis, J.2
Theiler, J.3
Gough, B.4
Jungman, G.5
Alken, P.6
Booth, M.7
Rossi, F.8
|