-
2
-
-
48749148224
-
Rattle: A "velocity" version of the shake algorithm for molecular dynamics calculations
-
Andersen, H. C. 1983. Rattle: a "velocity" version of the shake algorithm for molecular dynamics calculations. J. Comput. Phys. 52:24-34.
-
(1983)
J. Comput. Phys.
, vol.52
, pp. 24-34
-
-
Andersen, H.C.1
-
3
-
-
0022762820
-
Spatial correlations in deeply supercooled water
-
Bellissent-Funel, M.-C., J. Teixeira, L. Bosio, J. Dore, and P. Chieux. 1986. Spatial correlations in deeply supercooled water. Europhys. Lett. 2:241-245.
-
(1986)
Europhys. Lett.
, vol.2
, pp. 241-245
-
-
Bellissent-Funel, M.-C.1
Teixeira, J.2
Bosio, L.3
Dore, J.4
Chieux, P.5
-
4
-
-
0002775934
-
Interaction models for water in relation to protein hydration
-
B. Pullman, editor. Reidel, Dordrecht, the Netherlands
-
Berendsen, H. J. C., J. P. M. Postma, W. F. van Gunsteren, and J. Hermanns. 1981. Interaction models for water in relation to protein hydration. In Intermolecular Forces. B. Pullman, editor. Reidel, Dordrecht, the Netherlands. 331-342.
-
(1981)
Intermolecular Forces
, pp. 331-342
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
Hermanns, J.4
-
5
-
-
0000212228
-
Neutron diffraction studies of water. IV. The supercooled liquid region (≥-14.5°C)
-
Bosio, L., J. Teixeira, J. C. Dore, D. Steytler, and P. Chieux. 1983. Neutron diffraction studies of water. IV. The supercooled liquid region (≥-14.5°C). Mol. Phys. 50:733-740.
-
(1983)
Mol. Phys.
, vol.50
, pp. 733-740
-
-
Bosio, L.1
Teixeira, J.2
Dore, J.C.3
Steytler, D.4
Chieux, P.5
-
6
-
-
0028264860
-
Molecular dynamics simulation of protein denaturation: Solvation of the hydrophobic cores and secondary structure of barnase
-
Caflisch, A., and M. Karplus. 1994. Molecular dynamics simulation of protein denaturation: solvation of the hydrophobic cores and secondary structure of barnase. Proc. Natl. Acad. Sci. USA. 91:1746-1750.
-
(1994)
Proc. Natl. Acad. Sci. USA
, vol.91
, pp. 1746-1750
-
-
Caflisch, A.1
Karplus, M.2
-
7
-
-
0029011701
-
A second generation force field for the simulation of proteins, nucleic acids, and organic molecules
-
Cornell, W. D., P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman. 1995. A second generation force field for the simulation of proteins, nucleic acids, and organic molecules. J. Am. Chem. Soc. 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
-
8
-
-
0000324689
-
Liquid water with an ab initio potential: X-ray and neutron scattering from 238 to 368K
-
Corongiu, G., and E. Clementi. 1992. Liquid water with an ab initio potential: x-ray and neutron scattering from 238 to 368K. J. Chem. Phys. 97:2030-2038.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 2030-2038
-
-
Corongiu, G.1
Clementi, E.2
-
9
-
-
0026694167
-
A model of the molten globule state from molecular dynamics simulation
-
Daggett, V., and M. Levitt. 1992. A model of the molten globule state from molecular dynamics simulation. Proc. Natl. Acad. Sci. USA. 89: 5142-5146.
-
(1992)
Proc. Natl. Acad. Sci. USA
, vol.89
, pp. 5142-5146
-
-
Daggett, V.1
Levitt, M.2
-
10
-
-
0027219504
-
Protein unfolding pathways explored through molecular dynamics simulation
-
Daggett, V., and M. Levitt. 1993. Protein unfolding pathways explored through molecular dynamics simulation. J. Mol. Biol. 232:600-619.
-
(1993)
J. Mol. Biol.
, vol.232
, pp. 600-619
-
-
Daggett, V.1
Levitt, M.2
-
11
-
-
0000902444
-
-
F. Franks, editor. Plenum, New York
-
Davidson, D. W. 1973. In Water, A Comprehensive Treatise, Vol. 2. F. Franks, editor. Plenum, New York. 115-145.
-
(1973)
Water, a Comprehensive Treatise
, vol.2
, pp. 115-145
-
-
Davidson, D.W.1
-
12
-
-
0025370815
-
Dominant forces in protein folding
-
Dill, K. A. 1990. Dominant forces in protein folding. Biochemistry. 29: 7133-7154.
-
(1990)
Biochemistry
, vol.29
, pp. 7133-7154
-
-
Dill, K.A.1
-
13
-
-
0013675321
-
Hydrogen-bond networks in supercooled liquid water and amorphous/vitreous ices
-
Dore, J. C. 1990. Hydrogen-bond networks in supercooled liquid water and amorphous/vitreous ices. J. Mol. Struct. 237:221-232.
-
(1990)
J. Mol. Struct.
, vol.237
, pp. 221-232
-
-
Dore, J.C.1
-
14
-
-
84985217492
-
Electron microscopy of frozen water and aqueous solutions
-
Dubochet, J., J. Lepault, R. Freeman, J. A. Berriman, et al. 1982. Electron microscopy of frozen water and aqueous solutions. J. Microsc. 128: 219-237.
-
(1982)
J. Microsc.
, vol.128
, pp. 219-237
-
-
Dubochet, J.1
Lepault, J.2
Freeman, R.3
Berriman, J.A.4
-
15
-
-
0028429178
-
Conformational analysis of the backbone-dependent rotamer preferences of protein sidechains
-
Dunbrack, R. L., Jr., and M. Karplus. 1994. Conformational analysis of the backbone-dependent rotamer preferences of protein sidechains. Nature Struct. Biol. 1:334-340.
-
(1994)
Nature Struct. Biol.
, vol.1
, pp. 334-340
-
-
Dunbrack R.L., Jr.1
Karplus, M.2
-
17
-
-
4243089023
-
Solvent structure and perturbations in solutions of chemical and biological importance
-
Finney, J. L., and A. K. Soper. 1994. Solvent structure and perturbations in solutions of chemical and biological importance. Chem. Soc. Rev. 23: 1-10.
-
(1994)
Chem. Soc. Rev.
, vol.23
, pp. 1-10
-
-
Finney, J.L.1
Soper, A.K.2
-
18
-
-
0003882080
-
-
F. Franks, editor. Plenum, New York
-
Franks, F. 1975. In Water, A Comprehensive Treatise, Vols. 2 and 4. F. Franks, editor. Plenum, New York.
-
(1975)
Water, A Comprehensive Treatise
, vol.2-4
-
-
Franks, F.1
-
19
-
-
0029085039
-
Is water structure around hydrophobic groups clathrate-like?
-
Head-Gordon, T. 1995. Is water structure around hydrophobic groups clathrate-like? Proc. Natl. Acad. Sci. USA. 92:8308-8312.
-
(1995)
Proc. Natl. Acad. Sci. USA
, vol.92
, pp. 8308-8312
-
-
Head-Gordon, T.1
-
20
-
-
0008863560
-
Some factors in the interpretation of protein denaturation
-
Kauzmann, W. 1959. Some factors in the interpretation of protein denaturation. Adv. Protein Chem. 14:1-63.
-
(1959)
Adv. Protein Chem.
, vol.14
, pp. 1-63
-
-
Kauzmann, W.1
-
21
-
-
0029963345
-
Identification and characterization of the unfolding transition state of chymotrypsin inhibitor 2 by molecular dynamics simulation
-
Li, A., and V. Daggett. 1996. Identification and characterization of the unfolding transition state of chymotrypsin inhibitor 2 by molecular dynamics simulation. J. Mol. Biol. 257:412-429.
-
(1996)
J. Mol. Biol.
, vol.257
, pp. 412-429
-
-
Li, A.1
Daggett, V.2
-
22
-
-
0343007140
-
Supercooled aqueous tetra-n-butylammonium bromide solutions. Conductivity and differential thermal analysis studies
-
Mettananda, I. H. I. U., and R. J. Speedy. 1984. Supercooled aqueous tetra-n-butylammonium bromide solutions. Conductivity and differential thermal analysis studies. J. Phys. Chem. 88:4163-4166.
-
(1984)
J. Phys. Chem.
, vol.88
, pp. 4163-4166
-
-
Mettananda, I.H.I.U.1
Speedy, R.J.2
-
24
-
-
0029746155
-
Direct structural evidence for modified solvent-structure within the hydration shell of a hydrophobic amino acid
-
Pertsemlidis, A., A. Saxena, A. K. Soper, T. Head-Gordon, and R. M. Glaeser. 1996. Direct structural evidence for modified solvent-structure within the hydration shell of a hydrophobic amino acid. Proc. Natl. Acad. Sci. USA. 93:10769-10774.
-
(1996)
Proc. Natl. Acad. Sci. USA
, vol.93
, pp. 10769-10774
-
-
Pertsemlidis, A.1
Saxena, A.2
Soper, A.K.3
Head-Gordon, T.4
Glaeser, R.M.5
-
25
-
-
36749120002
-
Theory of the hydrophobic effect
-
Pratt, L. R., and D. Chandler. 1977. Theory of the hydrophobic effect. J. Chem. Phys. 67:3683-3704.
-
(1977)
J. Chem. Phys.
, vol.67
, pp. 3683-3704
-
-
Pratt, L.R.1
Chandler, D.2
-
26
-
-
33947087940
-
Hydrogen-bond patterns in liquid water
-
Rahman, A., and F. H. Stillinger. 1973. Hydrogen-bond patterns in liquid water. J. Am. Chem. Soc. 95:7943-7948.
-
(1973)
J. Am. Chem. Soc.
, vol.95
, pp. 7943-7948
-
-
Rahman, A.1
Stillinger, F.H.2
-
27
-
-
3142643636
-
Self-replicating structures in water
-
Speedy, R. J. 1984. Self-replicating structures in water. J. Phys. Chem. 88:3364-3373.
-
(1984)
J. Phys. Chem.
, vol.88
, pp. 3364-3373
-
-
Speedy, R.J.1
-
29
-
-
0001372264
-
Pentagon-pentagon correlations in water
-
Speedy, R. J., and M. Mezei. 1985. Pentagon-pentagon correlations in water. J. Phys. Chem. 89:171-175.
-
(1985)
J. Phys. Chem.
, vol.89
, pp. 171-175
-
-
Speedy, R.J.1
Mezei, M.2
-
30
-
-
0343788656
-
2O at low temperatures: Tests of a percolation model
-
2O at low temperatures: tests of a percolation model. J. Chem. Phys. 73:3404-3422.
-
(1980)
J. Chem. Phys.
, vol.73
, pp. 3404-3422
-
-
Stanley, H.E.1
Teixeira, J.2
-
31
-
-
3843096194
-
Water revisited
-
Stillinger, F. H. 1980. Water revisited. Science. 209:451-457.
-
(1980)
Science
, vol.209
, pp. 451-457
-
-
Stillinger, F.H.1
-
32
-
-
0002859220
-
-
S. P. Rowland, editor. American Chemical Society, Washington, DC
-
Stillinger, F. H. 1981. In Waters in Polymers, ACS Symposium Series, Vol. 127. S. P. Rowland, editor. American Chemical Society, Washington, DC. 11-22.
-
(1981)
Waters in Polymers, ACS Symposium Series
, vol.127
, pp. 11-22
-
-
Stillinger, F.H.1
-
33
-
-
0013659665
-
Inherent structure in water
-
Stillinger, F. H., and T. A. Weber. 1983. Inherent structure in water. J. Phys. Chem. 87:2833-2840.
-
(1983)
J. Phys. Chem.
, vol.87
, pp. 2833-2840
-
-
Stillinger, F.H.1
Weber, T.A.2
-
34
-
-
0042091834
-
Packing structures and transitions in liquids and solids
-
Stillinger, F. H., and T. A. Weber. 1984. Packing structures and transitions in liquids and solids. Science. 225:983-989.
-
(1984)
Science
, vol.225
, pp. 983-989
-
-
Stillinger, F.H.1
Weber, T.A.2
-
35
-
-
36749110571
-
A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters
-
Swope, W. C., H. C. Anderson, P. H. Berens, and K. R. Wilson. 1980. A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: application to small water clusters. J. Chem. Phys. 76:637-649.
-
(1980)
J. Chem. Phys.
, vol.76
, pp. 637-649
-
-
Swope, W.C.1
Anderson, H.C.2
Berens, P.H.3
Wilson, K.R.4
-
36
-
-
0001004539
-
Shear viscosity and self-diffusion evidence for high concentrations of hydrogen-bonded clathrate-like structures in very supercooled liquid water
-
Walrafen, G. E., and Y. C. Chu. 1995. Shear viscosity and self-diffusion evidence for high concentrations of hydrogen-bonded clathrate-like structures in very supercooled liquid water. J. Phys. Chem. 99: 10635-10643.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 10635-10643
-
-
Walrafen, G.E.1
Chu, Y.C.2
|