-
1
-
-
38849196324
-
Water as an active constituent in cell biology
-
Ball, P. Water as an active constituent in cell biology Chem. Rev. 2008, 108, 74-108
-
(2008)
Chem. Rev.
, vol.108
, pp. 74-108
-
-
Ball, P.1
-
2
-
-
26944481188
-
Interfaces and the driving force of hydrophobic assembly
-
Chandler, D. Interfaces and the driving force of hydrophobic assembly Nature 2005, 437, 640-647
-
(2005)
Nature
, vol.437
, pp. 640-647
-
-
Chandler, D.1
-
3
-
-
67449084506
-
Dewetting and hydrophobic interaction in physical and biological systems
-
Berne, B. J.; Weeks, J. D.; Zhou, R. Dewetting and hydrophobic interaction in physical and biological systems Annu. Rev. Phys. Chem. 2009, 60, 85-103
-
(2009)
Annu. Rev. Phys. Chem.
, vol.60
, pp. 85-103
-
-
Berne, B.J.1
Weeks, J.D.2
Zhou, R.3
-
4
-
-
34250434907
-
Structure in aqueous solutions of nonpolar solutes from the standpoint of scaled-particle theory
-
Stillinger, F. H. Structure in aqueous solutions of nonpolar solutes from the standpoint of scaled-particle theory J. Solution Chem. 1973, 2, 141-158
-
(1973)
J. Solution Chem.
, vol.2
, pp. 141-158
-
-
Stillinger, F.H.1
-
5
-
-
0011960339
-
Hydrophobicity at small and large length scales
-
Lum, K.; Chandler, D.; Weeks, J. D. Hydrophobicity at small and large length scales J. Phys. Chem. B 1999, 103, 4570-4577
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 4570-4577
-
-
Lum, K.1
Chandler, D.2
Weeks, J.D.3
-
6
-
-
0036025445
-
Connecting local structure to interface formation: A molecular scale van der Waals theory of nonuniform liquids
-
Weeks, J. D. Connecting local structure to interface formation: A molecular scale van der Waals theory of nonuniform liquids Annu. Rev. Phys. Chem. 2002, 53, 533-562
-
(2002)
Annu. Rev. Phys. Chem.
, vol.53
, pp. 533-562
-
-
Weeks, J.D.1
-
7
-
-
5244341206
-
Cavity formation and the drying transition in the Lennard-Jones fluid
-
Huang, D. M.; Chandler, D. Cavity formation and the drying transition in the Lennard-Jones fluid Phys. Rev. E 2000, 61, 1501-1506
-
(2000)
Phys. Rev. e
, vol.61
, pp. 1501-1506
-
-
Huang, D.M.1
Chandler, D.2
-
8
-
-
0035913519
-
Scaling of hydrophobic solvation free energies
-
Huang, D. M.; Geissler, P. L.; Chandler, D. Scaling of hydrophobic solvation free energies J. Phys. Chem. B 2001, 105, 6704-6709
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 6704-6709
-
-
Huang, D.M.1
Geissler, P.L.2
Chandler, D.3
-
9
-
-
81155133820
-
Deconstructing classical water models at interfaces and in bulk
-
Remsing, R. C.; Rodgers, J. M.; Weeks, J. D. Deconstructing classical water models at interfaces and in bulk J. Stat. Phys. 2011, 145, 313-334
-
(2011)
J. Stat. Phys.
, vol.145
, pp. 313-334
-
-
Remsing, R.C.1
Rodgers, J.M.2
Weeks, J.D.3
-
10
-
-
19944395636
-
Towards a unified view of fluids
-
For a different molecular based truncation scheme, see Nezbeda, I. Towards a unified view of fluids Mol. Phys. 2005, 103, 59-76
-
(2005)
Mol. Phys.
, vol.103
, pp. 59-76
-
-
Nezbeda, I.1
-
11
-
-
80455177317
-
Water and aqueous solutions: Simple non-speculative model approach
-
Nezbeda, I.; Jirsak, J. Water and aqueous solutions: Simple non-speculative model approach Phys. Chem. Chem. Phys. 2011, 13, 19689-19703
-
(2011)
Phys. Chem. Chem. Phys.
, vol.13
, pp. 19689-19703
-
-
Nezbeda, I.1
Jirsak, J.2
-
12
-
-
79957814887
-
On the efficient and accurate short-ranged simulations of uniform polar molecular liquids
-
While such short-ranged models can give reasonably accurate radial distribution functions, their description of dipole angle correlation functions in acetonitrile and water is much less accurate than that given by the site based Gaussian truncated models discussed herein, for reasons explained in Rodgers, J. M.; Hu, Z.; Weeks, J. D. On the efficient and accurate short-ranged simulations of uniform polar molecular liquids Mol. Phys. 2011, 109, 1195-1211
-
(2011)
Mol. Phys.
, vol.109
, pp. 1195-1211
-
-
Rodgers, J.M.1
Hu, Z.2
Weeks, J.D.3
-
13
-
-
36849103820
-
Role of repulsive forces in determining the equilibrium structure of simple liquids
-
Weeks, J. D.; Chandler, D.; Andersen, H. C. Role of repulsive forces in determining the equilibrium structure of simple liquids J. Chem. Phys. 1971, 54, 5237-5247
-
(1971)
J. Chem. Phys.
, vol.54
, pp. 5237-5247
-
-
Weeks, J.D.1
Chandler, D.2
Andersen, H.C.3
-
14
-
-
0001036921
-
Intermolecular forces and the nature of the liquid state
-
Widom, B. Intermolecular forces and the nature of the liquid state Science 1967, 157, 375-382
-
(1967)
Science
, vol.157
, pp. 375-382
-
-
Widom, B.1
-
15
-
-
58149328969
-
Local molecular field theory for the treatment of electrostatics
-
Rodgers, J. M.; Weeks, J. D. Local molecular field theory for the treatment of electrostatics J. Phys.: Condens. Matter 2008, 20, 494206
-
(2008)
J. Phys.: Condens. Matter
, vol.20
, pp. 494206
-
-
Rodgers, J.M.1
Weeks, J.D.2
-
16
-
-
1242346370
-
The missing term in effective pair potentials
-
Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The missing term in effective pair potentials 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
-
17
-
-
58049204384
-
Interplay of local hydrogen-bonding and long-ranged dipolar forces in simulations of confined water
-
Rodgers, J. M.; Weeks, J. D. Interplay of local hydrogen-bonding and long-ranged dipolar forces in simulations of confined water Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 19136
-
(2008)
Proc. Natl. Acad. Sci. U.S.A.
, vol.105
, pp. 19136
-
-
Rodgers, J.M.1
Weeks, J.D.2
-
18
-
-
73649105130
-
Accurate thermodynamics for short-ranged truncations of Coulomb interactions in site-site molecular models
-
Rodgers, J. M.; Weeks, J. D. Accurate thermodynamics for short-ranged truncations of Coulomb interactions in site-site molecular models J. Chem. Phys. 2009, 131, 244108
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 244108
-
-
Rodgers, J.M.1
Weeks, J.D.2
-
19
-
-
0001603545
-
DL-POLY: Application to molecular simulaton
-
Smith, W.; Yong, C.; Rodger, P. DL-POLY: Application to molecular simulaton Mol. Simul. 2002, 28, 385-471
-
(2002)
Mol. Simul.
, vol.28
, pp. 385-471
-
-
Smith, W.1
Yong, C.2
Rodger, P.3
-
20
-
-
33750587438
-
Molecular dynamics with coupling to an external bath
-
Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNiola, A.; Haak, J. R. Molecular dynamics with coupling to an external bath 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
Diniola, A.4
Haak, J.R.5
-
22
-
-
84890545183
-
-
Rensselaer Polytechnic Institute, Troy, NY. To be submitted for publication.
-
Acharya, H.; Garde, S. Rensselaer Polytechnic Institute, Troy, NY. To be submitted for publication.
-
-
-
Acharya, H.1
Garde, S.2
-
23
-
-
0037187108
-
The hydrophobic effect and the influence of solute-solvent attractions
-
Huang, D. M.; Chandler, D. The hydrophobic effect and the influence of solute-solvent attractions J. Phys. Chem. B 2002, 106, 2047-2053
-
(2002)
J. Phys. Chem. B
, vol.106
, pp. 2047-2053
-
-
Huang, D.M.1
Chandler, D.2
-
24
-
-
0000919026
-
Relationship between the hard-sphere fluid and fluids with realistic repulsive forces
-
Andersen, H. C.; Weeks, J. D.; Chandler, D. Relationship between the hard-sphere fluid and fluids with realistic repulsive forces Phys. Rev. A 1971, 4, 1597-1607
-
(1971)
Phys. Rev. A
, vol.4
, pp. 1597-1607
-
-
Andersen, H.C.1
Weeks, J.D.2
Chandler, D.3
-
25
-
-
0001186174
-
Liquid-vapor interface potential for water
-
Stillinger, F. H.; Ben-Naim, A. Liquid-vapor interface potential for water J. Chem. Phys. 1967, 47, 4431-4437
-
(1967)
J. Chem. Phys.
, vol.47
, pp. 4431-4437
-
-
Stillinger, F.H.1
Ben-Naim, A.2
-
26
-
-
4243422452
-
Effect of environment on hydrogen bond dynamics in liquid water
-
Luzar, A.; Chandler, D. Effect of environment on hydrogen bond dynamics in liquid water Phys. Rev. Lett. 1996, 76, 928-931
-
(1996)
Phys. Rev. Lett.
, vol.76
, pp. 928-931
-
-
Luzar, A.1
Chandler, D.2
-
27
-
-
5244304444
-
Efficient estimation of free energy differences from Monte Carlo data
-
Bennett, C. H. Efficient estimation of free energy differences from Monte Carlo data J. Comput. Phys. 1976, 22, 245-268
-
(1976)
J. Comput. Phys.
, vol.22
, pp. 245-268
-
-
Bennett, C.H.1
-
28
-
-
77955577540
-
Good practices in free-energy calculations
-
Pohorille, A.; Jarzynski, C.; Chipot, C. Good practices in free-energy calculations J. Phys. Chem. B 2010, 114, 10235-10253
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 10235-10253
-
-
Pohorille, A.1
Jarzynski, C.2
Chipot, C.3
-
29
-
-
52949088587
-
Statistically optimal analysis of samples from multiple equilibrium states
-
Shirts, M. R.; Chodera, J. D. Statistically optimal analysis of samples from multiple equilibrium states J. Chem. Phys. 2008, 129, 124105
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 124105
-
-
Shirts, M.R.1
Chodera, J.D.2
-
30
-
-
0029011701
-
A second generation force field for the simulation of proteins, nucleic acids, and organic molecules
-
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. A second generation force field for the simulation of proteins, nucleic acids, and organic molecules 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
-
31
-
-
33751391901
-
60 in the gas and solid phases
-
60 in the gas and solid phases J. Phys. Chem. 1992, 96, 858-861
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 858-861
-
-
Girifalco, L.A.1
-
32
-
-
33746294729
-
A molecular dynamics simulation study of buckyballs in water: Atomistic versus coarse-grained models of C60
-
60 J. Chem. Phys. 2006, 125, 034502
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 034502
-
-
Choudhury, N.1
-
33
-
-
0000808384
-
Pathway to surface-induced phase transition of a confined fluid
-
Lum, K.; Luzar, A. Pathway to surface-induced phase transition of a confined fluid Phys. Rev. E 1997, 56, R6283
-
(1997)
Phys. Rev. e
, vol.56
, pp. 6283
-
-
Lum, K.1
Luzar, A.2
-
34
-
-
44949104127
-
The role of solvent fluctuations in hydrophobic assembly
-
Willard, A. P.; Chandler, D. The role of solvent fluctuations in hydrophobic assembly J. Phys. Chem. B 2008, 112, 6187-6192
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 6187-6192
-
-
Willard, A.P.1
Chandler, D.2
-
35
-
-
81155131027
-
Quantifying density fluctuations in volumes of all shapes and sizes using indirect umbrella sampling
-
Patel, A. J.; Varilly, P.; Chandler, D.; Garde, S. Quantifying density fluctuations in volumes of all shapes and sizes using indirect umbrella sampling J. Stat. Phys. 2011, 145, 265-275
-
(2011)
J. Stat. Phys.
, vol.145
, pp. 265-275
-
-
Patel, A.J.1
Varilly, P.2
Chandler, D.3
Garde, S.4
-
37
-
-
79951893060
-
An improved coarse-grained model of solvation and the hydrophobic effect
-
Varilly, P.; Patel, A. J.; Chandler, D. An improved coarse-grained model of solvation and the hydrophobic effect J. Chem. Phys. 2011, 134, 074109
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 074109
-
-
Varilly, P.1
Patel, A.J.2
Chandler, D.3
-
39
-
-
0014863658
-
Liquid surface tension near the triple point
-
Egelstaff, P. A.; Widom, B. Liquid surface tension near the triple point J. Chem. Phys. 1970, 53, 2667
-
(1970)
J. Chem. Phys.
, vol.53
, pp. 2667
-
-
Egelstaff, P.A.1
Widom, B.2
-
40
-
-
22144481993
-
Hydrophobic hydration from small to large lengthscales: Understanding and manipulating the crossover
-
Rajamani, S.; Truskett, T. M.; Garde, S. Hydrophobic hydration from small to large lengthscales: Understanding and manipulating the crossover Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 9475-9480
-
(2005)
Proc. Natl. Acad. Sci. U.S.A.
, vol.102
, pp. 9475-9480
-
-
Rajamani, S.1
Truskett, T.M.2
Garde, S.3
-
41
-
-
84870217583
-
The spontaneous curvature of the water-hydrophobe interface
-
Sedlmeier, F.; Netz, R. R. The spontaneous curvature of the water-hydrophobe interface J. Chem. Phys. 2012, 137, 135102
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 135102
-
-
Sedlmeier, F.1
Netz, R.R.2
-
42
-
-
0001571064
-
Origin of entropy convergence in hydrophobic hydration and protein folding
-
Garde, S.; Hummer, G.; García, A. E.; Paulaitis, M. E.; Pratt, L. R. Origin of entropy convergence in hydrophobic hydration and protein folding Phys. Rev. Lett. 1996, 77, 4966-4968
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 4966-4968
-
-
Garde, S.1
Hummer, G.2
García, A.E.3
Paulaitis, M.E.4
Pratt, L.R.5
-
43
-
-
11744348751
-
Hydrophobic effects on a molecular scale
-
Hummer, G.; Garde, S.; García, A. E.; Paulaitis, M. E.; Pratt, L. R. Hydrophobic effects on a molecular scale J. Phys. Chem. B 1998, 102, 10469-10482
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 10469-10482
-
-
Hummer, G.1
Garde, S.2
García, A.E.3
Paulaitis, M.E.4
Pratt, L.R.5
-
44
-
-
79951524854
-
Entropy and enthalpy convergence of hydrophobic solvation beyond the hard-sphere limit
-
Sedlmeier, F.; Horinek, D.; Netz, R. R. Entropy and enthalpy convergence of hydrophobic solvation beyond the hard-sphere limit J. Chem. Phys. 2011, 134, 055105
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 055105
-
-
Sedlmeier, F.1
Horinek, D.2
Netz, R.R.3
-
45
-
-
0942279534
-
A van der Waals approach to the entropy convergence phenomenon
-
Gaziano, G. A van der Waals approach to the entropy convergence phenomenon Phys. Chem. Chem. Phys. 2004, 6, 406-410
-
(2004)
Phys. Chem. Chem. Phys.
, vol.6
, pp. 406-410
-
-
Gaziano, G.1
-
46
-
-
0029831068
-
An information theory model of hydrophobic interactions
-
′ia, A. E.; Pohorille, A.; Pratt, L. R. An information theory model of hydrophobic interactions Proc. Natl. Acad. Sci. U.S.A. 1996, 93, 8951-8955
-
(1996)
Proc. Natl. Acad. Sci. U.S.A.
, vol.93
, pp. 8951-8955
-
-
Hummer, G.1
Garde, S.2
Garcia, A.E.3
Pohorille, A.4
Pratt, L.R.5
-
47
-
-
77950386243
-
Assessing the thermodynamic signatures of hydrophobic hydration for several common water models
-
Ashbaugh, H. S.; Collett, N. J.; Hatch, H. W.; Staton, J. A. Assessing the thermodynamic signatures of hydrophobic hydration for several common water models J. Chem. Phys. 2010, 132, 124504
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 124504
-
-
Ashbaugh, H.S.1
Collett, N.J.2
Hatch, H.W.3
Staton, J.A.4
-
48
-
-
62349083916
-
Anomalous waterlike behavior in spherically-symmetric water models optimized with the relative entropy
-
Chaimovich, A.; Shell, M. S. Anomalous waterlike behavior in spherically-symmetric water models optimized with the relative entropy Phys. Chem. Chem. Phys. 2009, 11, 1901-1915
-
(2009)
Phys. Chem. Chem. Phys.
, vol.11
, pp. 1901-1915
-
-
Chaimovich, A.1
Shell, M.S.2
-
49
-
-
77955192002
-
The search for the hydrophobic force law
-
Hammer, M. U.; Anderson, T. H.; Chaimovich, A.; Shell, M. S.; Israelachvili, J. The search for the hydrophobic force law Faraday Discuss. 2010, 146, 299-308
-
(2010)
Faraday Discuss.
, vol.146
, pp. 299
-
-
Hammer, M.U.1
Anderson, T.H.2
Chaimovich, A.3
Shell, M.S.4
Israelachvili, J.5
|