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1
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0028172551
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Protein hydration observed by X-ray diffraction
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Jiang J-S, Brünger AT. Protein hydration observed by X-ray diffraction. J Mol Biol. 243:1994;100-115.
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(1994)
J Mol Biol
, vol.243
, pp. 100-115
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Jiang J-S1
Brünger, A.T.2
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2
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0030038545
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Direct observation of protein solvation and discrete disorder with experimental crystallographic phases
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of outstanding interest. The electron density of solvent water around a fragment of mannose-binding protein A is represented in the form of radial profiles. The electron density map, calculated with the experimental phases and thus free from the influence of a model, may serve as a stringent test for theories of protein hydration.
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Burling FT, Weis WI, Flaherty KM, Brünger AT. Direct observation of protein solvation and discrete disorder with experimental crystallographic phases. of outstanding interest Science. 271:1996;72-77 The electron density of solvent water around a fragment of mannose-binding protein A is represented in the form of radial profiles. The electron density map, calculated with the experimental phases and thus free from the influence of a model, may serve as a stringent test for theories of protein hydration.
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(1996)
Science
, vol.271
, pp. 72-77
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Burling, F.T.1
Weis, W.I.2
Flaherty, K.M.3
Brünger, A.T.4
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4
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0029864838
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Salting in peptides: Conformationally dependent solubilities and phase behavior of a tripeptide zwitterion in electrolyte solution
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of special interest. The authors calculate solutions of the classic many-body (integral) equations for the solvent distribution around a polypeptide. The calculations produce free energy Ramachandran plots, including phase transitions corresponding to salting-in.
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Perkyns JS, Wang Y, Pettitt BM. Salting in peptides: conformationally dependent solubilities and phase behavior of a tripeptide zwitterion in electrolyte solution. of special interest J Am Chem Soc. 118:1996;1164-1172 The authors calculate solutions of the classic many-body (integral) equations for the solvent distribution around a polypeptide. The calculations produce free energy Ramachandran plots, including phase transitions corresponding to salting-in.
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(1996)
J Am Chem Soc
, vol.118
, pp. 1164-1172
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Perkyns, J.S.1
Wang, Y.2
Pettitt, B.M.3
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5
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0024278949
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Distribution of water around amino acid residues in proteins
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Thanki N, Thornton JM, Goodfellow JM. Distribution of water around amino acid residues in proteins. J Mol Biol. 202:1988;637-657.
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(1988)
J Mol Biol
, vol.202
, pp. 637-657
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Thanki, N.1
Thornton, J.M.2
Goodfellow, J.M.3
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6
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0016721016
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Solvation of crystalline proteins: Theory and its application to available data
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Scanlon WJ, Eisenberg D. Solvation of crystalline proteins: theory and its application to available data. J Mol Biol. 98:1975;485-502.
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(1975)
J Mol Biol
, vol.98
, pp. 485-502
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Scanlon, W.J.1
Eisenberg, D.2
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7
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0001238181
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Solvation of crystalline proteins. Solvent bound in sperm whale metmyoglobin type A crystals at 6.1 and 23.5°C
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Scanlon WJ, Eisenberg D. Solvation of crystalline proteins. Solvent bound in sperm whale metmyoglobin type A crystals at 6.1 and 23.5°C. J Phys Chem. 85:1981;3251-3256.
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(1981)
J Phys Chem
, vol.85
, pp. 3251-3256
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Scanlon, W.J.1
Eisenberg, D.2
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8
-
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0022485951
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Determination of water structure around biomolecules using X-ray and neutron diffraction methods
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Savage H, Wlodawer A. Determination of water structure around biomolecules using X-ray and neutron diffraction methods. Methods Enzymol. 127:1986;162-183.
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(1986)
Methods Enzymol
, vol.127
, pp. 162-183
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Savage, H.1
Wlodawer, A.2
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9
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0028097538
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Ordered water in macromolecular structure
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Karplus PA, Faerman C. Ordered water in macromolecular structure. Curr Opin Struct Biol. 4:1994;770-776.
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(1994)
Curr Opin Struct Biol
, vol.4
, pp. 770-776
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Karplus, P.A.1
Faerman, C.2
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10
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0028921637
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Structure and dynamics of the water around myoglobin
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Phillips GN, Pettitt BM. Structure and dynamics of the water around myoglobin. Protein Sci. 4:1995;149-158.
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(1995)
Protein Sci
, vol.4
, pp. 149-158
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Phillips, G.N.1
Pettitt, B.M.2
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12
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17444392480
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Structure in liquid water: A study of spatial distribution functions
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Svishchev IM, Kusalik PG. Structure in liquid water: a study of spatial distribution functions. J Chem Phys. 99:1993;3049-3058.
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(1993)
J Chem Phys
, vol.99
, pp. 3049-3058
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Svishchev, I.M.1
Kusalik, P.G.2
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13
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0028484011
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The spatial structure in liquid water
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Kusalik PG, Svishchev IM. The spatial structure in liquid water. Science. 265:1994;1219-1221.
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(1994)
Science
, vol.265
, pp. 1219-1221
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Kusalik, P.G.1
Svishchev, I.M.2
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15
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33751386031
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Simulation of water around a model protein helix. 1. Two-dimensional projections of solvent structure
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Gernstein M, Lynden-Bell RM. Simulation of water around a model protein helix. 1. Two-dimensional projections of solvent structure. J Phys Chem. 97:1993;2982-2990.
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(1993)
J Phys Chem
, vol.97
, pp. 2982-2990
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Gernstein, M.1
Lynden-Bell, R.M.2
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16
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0031078851
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Model dependence of the anisotropic structuring of solvent water around sugars in molecular dynamics simulations
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of special interest. A study of the three dimensional density distribution of water around sugar molecules including the force-field dependencies.
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Liu Q, Brady JW. Model dependence of the anisotropic structuring of solvent water around sugars in molecular dynamics simulations. of special interest J Phys Chem. 101:1997;1317-1321 A study of the three dimensional density distribution of water around sugar molecules including the force-field dependencies.
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(1997)
J Phys Chem
, vol.101
, pp. 1317-1321
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Liu, Q.1
Brady, J.W.2
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17
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0018456521
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Solvation. A molecular dynamics study of a dipeptide in water
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Rossky PJ, Karplus M. Solvation. A molecular dynamics study of a dipeptide in water. J Am Chem Soc. 101:1979;1913-1937.
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(1979)
J Am Chem Soc
, vol.101
, pp. 1913-1937
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Rossky, P.J.1
Karplus, M.2
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19
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0022462967
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Structural chemistry of biomolecular hydration via computer simulation: The proximity criterion
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Mezei M, Beveridge DL. Structural chemistry of biomolecular hydration via computer simulation: the proximity criterion. Methods Enzymol. 127:1986;21-47.
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(1986)
Methods Enzymol
, vol.127
, pp. 21-47
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Mezei, M.1
Beveridge, D.L.2
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20
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0028218493
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A global model of the protein - Solvent interface
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Lounnas V, Pettitt BM, Phillips GN. A global model of the protein - solvent interface. Biophys J. 66:1994;601-614.
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(1994)
Biophys J
, vol.66
, pp. 601-614
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Lounnas, V.1
Pettitt, B.M.2
Phillips, G.N.3
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21
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0031013475
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Modeling the DNA - Solvent interface
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of outstanding interest. Perpendicular distribution functions are used to reconstruct the solvent density around a triplex DNA from a molecular dynamics simulation. The authors examine the effects on the quality of the resulting solvent density map of the various parameters used in the reconstruction procedure, and the different reconstruction techniques.
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Rudnicki WR, Pettitt BM. Modeling the DNA - solvent interface. of outstanding interest Biopolymers. 41:1997;107-119 Perpendicular distribution functions are used to reconstruct the solvent density around a triplex DNA from a molecular dynamics simulation. The authors examine the effects on the quality of the resulting solvent density map of the various parameters used in the reconstruction procedure, and the different reconstruction techniques.
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(1997)
Biopolymers
, vol.41
, pp. 107-119
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Rudnicki, W.R.1
Pettitt, B.M.2
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22
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0032104775
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Reconstructing the protein - Water interface
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of outstanding interest
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Makarov VA, Andrews BK, Pettitt BM. Reconstructing the protein - water interface. of outstanding interest Biopolymers. 1998; A variation on the reconstruction method of [21] is applied successfully to proteins.
-
(1998)
Biopolymers
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Makarov, V.A.1
Andrews, B.K.2
Pettitt, B.M.3
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23
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0000615594
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Salt effects in peptide solutions: Theory and simulations
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Marlow GE, Perkyns J, Pettitt BM. Salt effects in peptide solutions: theory and simulations. Chem Rev. 93:1993;2503-2521.
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(1993)
Chem Rev
, vol.93
, pp. 2503-2521
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Marlow, G.E.1
Perkyns, J.2
Pettitt, B.M.3
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24
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0028955215
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Hydration of nucleic acid fragments: Comparison of theory and experiment for high-resolution crystal structures of RNA, DNA, and DNA-drug complexes
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Hummer G, Garcia AE, Soumpasis DM. Hydration of nucleic acid fragments: comparison of theory and experiment for high-resolution crystal structures of RNA, DNA, and DNA-drug complexes. Biophys J. 68:1995;1639-1652.
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(1995)
Biophys J
, vol.68
, pp. 1639-1652
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Hummer, G.1
Garcia, A.E.2
Soumpasis, D.M.3
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25
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0001620253
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Hydrophobic hydration: Inhomogeneous water structure near nonpolar molecular solutes
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of special interest. A discussion of the differences between water structures found around nonpolar groups as opposed to polar moieties.
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Garde S, Hammer G, Garcia AE, Pratt LR, Paulaitis ME. Hydrophobic hydration: inhomogeneous water structure near nonpolar molecular solutes. of special interest Phys Rev E. 53:1996;R4310-R4313 A discussion of the differences between water structures found around nonpolar groups as opposed to polar moieties.
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(1996)
Phys Rev e
, vol.53
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-
Garde, S.1
Hammer, G.2
Garcia, A.E.3
Pratt, L.R.4
Paulaitis, M.E.5
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26
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0030906757
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Hydration of an α-helical peptide: Comparison of theory and molecular dynamics simulation
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of special interest. PMF calculations are compared with simulation results for a peptide.
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Garcia AE, Hummer G, Soumpasis DM. Hydration of an α-helical peptide: comparison of theory and molecular dynamics simulation. of special interest Proteins. 27:1997;471-480 PMF calculations are compared with simulation results for a peptide.
-
(1997)
Proteins
, vol.27
, pp. 471-480
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-
Garcia, A.E.1
Hummer, G.2
Soumpasis, D.M.3
-
27
-
-
0030320857
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A statistical mechanical description of biomolecular hydration
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of special interest. The authors compare solvent distributions reconstructed using the so called potential of mean force method with both the distributions found from molecular dynamics simulations and crystal water positions.
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Hummer G, Garcia AE, Soumpasis DM. A statistical mechanical description of biomolecular hydration. of special interest Faraday Discuss. 103:1997;175-189 The authors compare solvent distributions reconstructed using the so called potential of mean force method with both the distributions found from molecular dynamics simulations and crystal water positions.
-
(1997)
Faraday Discuss
, vol.103
, pp. 175-189
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-
Hummer, G.1
Garcia, A.E.2
Soumpasis, D.M.3
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28
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0000105585
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Solvation of complex molecules in a polar liquid: An integral equation theory
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of special interest. In this work, the authors solve the classic many-body (integral) equations for the solvent density distribution around a protein. This method does not produce atomic pair radial distributions but rather the entire solvent distribution is calculated.
-
Beglov D, Roux B. Solvation of complex molecules in a polar liquid: an integral equation theory. of special interest J Chem Phys. 104:1996;8678-8689 In this work, the authors solve the classic many-body (integral) equations for the solvent density distribution around a protein. This method does not produce atomic pair radial distributions but rather the entire solvent distribution is calculated.
-
(1996)
J Chem Phys
, vol.104
, pp. 8678-8689
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-
Beglov, D.1
Roux, B.2
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30
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0027304152
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Hydration of proteins. A comparison of experimental residence times of water molecules solvating the bovine pancreatic trypsin inhibitor with theoretical model calculations
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Brunne RM, Liepinsh E, Otting G, Wüthrich K, van Gunsteren WF. Hydration of proteins. A comparison of experimental residence times of water molecules solvating the bovine pancreatic trypsin inhibitor with theoretical model calculations. J Mol Biol. 231:1993;1040-1048.
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(1993)
J Mol Biol
, vol.231
, pp. 1040-1048
-
-
Brunne, R.M.1
Liepinsh, E.2
Otting, G.3
Wüthrich, K.4
Van Gunsteren, W.F.5
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