-
1
-
-
0033707861
-
Molecular dynamics simulations of the properties of cosolvent solutions
-
Chitra, R. and Smith, P.E. (2000) Molecular dynamics simulations of the properties of cosolvent solutions. J. Phys. Chem. B, 104, 5854-5864.
-
(2000)
J. Phys. Chem. B
, vol.104
, pp. 5854-5864
-
-
Chitra, R.1
Smith, P.E.2
-
2
-
-
0035151189
-
Properties of 2,2,2-trifluoroethanol and water mixtures
-
Chitra, R. and Smith, P.E. (2001) Properties of 2,2,2-trifluoroethanol and water mixtures. J. Chem. Phys., 114, 426-435.
-
(2001)
J. Chem. Phys.
, vol.114
, pp. 426-435
-
-
Chitra, R.1
Smith, P.E.2
-
3
-
-
0037997632
-
A Kirkwood-Buff derived force field for mixtures of urea and water
-
Weerasinghe, S. and Smith, P.E. (2003) A Kirkwood-Buff derived force field for mixtures of urea and water. J. Phys. Chem. B, 107, 3891-3898.
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 3891-3898
-
-
Weerasinghe, S.1
Smith, P.E.2
-
4
-
-
0038203549
-
A Kirkwood-Buff derived force field for mixtures of acetone and water
-
Weerasinghe, S. and Smith, P.E. (2003) A Kirkwood-Buff derived force field for mixtures of acetone and water. J. Phys. Chem. B, 118, 10663-10670.
-
(2003)
J. Phys. Chem. B
, vol.118
, pp. 10663-10670
-
-
Weerasinghe, S.1
Smith, P.E.2
-
5
-
-
0001651751
-
Effects of salt on the structure and dynamics of the bis(penicillamine) enkephalin zwitterion-a simulation study
-
Smith, P.E. and Pettitt, B.M. (1991) Effects of salt on the structure and dynamics of the bis(penicillamine) enkephalin zwitterion-a simulation study. J. Am. Chem. Soc., 113, 6029-6037.
-
(1991)
J. Am. Chem. Soc.
, vol.113
, pp. 6029-6037
-
-
Smith, P.E.1
Pettitt, B.M.2
-
6
-
-
0027006835
-
Amino acid side-chain populations in aqueous and saline solution: bis-penicillamine enkephalin
-
Smith, P.E. and Pettitt, B.M. (1992) Amino acid side-chain populations in aqueous and saline solution: bis-penicillamine enkephalin. Biopolymers, 32, 1623-1629.
-
(1992)
Biopolymers
, vol.32
, pp. 1623-1629
-
-
Smith, P.E.1
Pettitt, B.M.2
-
7
-
-
0027272972
-
Peptides in ionic solutions-a simulation study of a bis(penicillamine) enkephalin in sodium acetate solution
-
Smith, P.E., Marlow, G.E., and Pettitt, B.M. (1993) Peptides in ionic solutions-a simulation study of a bis(penicillamine) enkephalin in sodium acetate solution. J. Am. Chem. Soc., 115, 7493-7498.
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 7493-7498
-
-
Smith, P.E.1
Marlow, G.E.2
Pettitt, B.M.3
-
8
-
-
0031778590
-
Control of protein stability and reactions by weakly interacting cosolvents: the simplicity of the complicated
-
Timasheff, S.N. (1998) Control of protein stability and reactions by weakly interacting cosolvents: the simplicity of the complicated. Adv. Protein Chem., 51, 355-432.
-
(1998)
Adv. Protein Chem.
, vol.51
, pp. 355-432
-
-
Timasheff, S.N.1
-
9
-
-
33751132430
-
The statistical mechanical theory of solutions. I
-
Kirkwood, J.G. and Buff, F.P. (1951) The statistical mechanical theory of solutions. I. J. Chem. Phys., 19, 774-777.
-
(1951)
J. Chem. Phys.
, vol.19
, pp. 774-777
-
-
Kirkwood, J.G.1
Buff, F.P.2
-
10
-
-
0003588333
-
Statistical Thermodynamics for Chemists and Biochemists
-
Plenum Press, New York
-
Ben-Naim, A. (1992) Statistical Thermodynamics for Chemists and Biochemists, Plenum Press, New York.
-
(1992)
-
-
Ben-Naim, A.1
-
11
-
-
0023757762
-
Theory of preferential solvation of nonelectrolytes
-
Ben-Naim, A. (1988) Theory of preferential solvation of nonelectrolytes. Cell Biophys., 12, 255-269.
-
(1988)
Cell Biophys.
, vol.12
, pp. 255-269
-
-
Ben-Naim, A.1
-
12
-
-
0003620339
-
Fluctuation Theory of Mixtures
-
Taylor & Francis, New York
-
Matteoli, E. and Mansoori, G.A. (1990) Fluctuation Theory of Mixtures, Taylor & Francis, New York.
-
(1990)
-
-
Matteoli, E.1
Mansoori, G.A.2
-
13
-
-
23444462069
-
On the evaluation of the Kirkwood-Buff integrals of aqueous acetone mixtures
-
Perera, A., Sokolic, F., Almasy, L., Westh, P., and Koga, Y. (2005) On the evaluation of the Kirkwood-Buff integrals of aqueous acetone mixtures. J. Chem. Phys., 123, 24503.
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 24503
-
-
Perera, A.1
Sokolic, F.2
Almasy, L.3
Westh, P.4
Koga, Y.5
-
14
-
-
18644366693
-
A new force field for atomistic simulations of aqueous tertiary butanol solutions
-
Lee, M.E. and van der Vegt, N.F.A. (2005) A new force field for atomistic simulations of aqueous tertiary butanol solutions. J. Chem. Phys., 122, 114509.
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 114509
-
-
Lee, M.E.1
Van Der Vegt, N.F.A.2
-
15
-
-
4444351490
-
Empirical force fields for biological macromolecules: overview and issues
-
MacKerell, A.D. (2004) Empirical force fields for biological macromolecules: overview and issues. J. Comput. Chem., 25, 1584-1604.
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 1584-1604
-
-
MacKerell, A.D.1
-
16
-
-
0032221749
-
Recent advances in molecular dynamics simulation towards the realistic representation of biomolecules in solution
-
Cheatham, T.E. and Brooks, B.R. (1998) Recent advances in molecular dynamics simulation towards the realistic representation of biomolecules in solution. Theor. Chem. Acc., 99, 279-288.
-
(1998)
Theor. Chem. Acc.
, vol.99
, pp. 279-288
-
-
Cheatham, T.E.1
Brooks, B.R.2
-
17
-
-
0034979318
-
Biomolecular simulations: recent developments in force fields, simulations of enzyme catalysis, protein-ligand, protein-protein, and protein-nucleic acid noncovalent interactions
-
Wang, W., Donini, O., Reyes, C.M., and Kollman, P.A. (2001) Biomolecular simulations: recent developments in force fields, simulations of enzyme catalysis, protein-ligand, protein-protein, and protein-nucleic acid noncovalent interactions. Annu. Rev. Biophys. Biomol. Struct., 30, 211-243.
-
(2001)
Annu. Rev. Biophys. Biomol. Struct.
, vol.30
, pp. 211-243
-
-
Wang, W.1
Donini, O.2
Reyes, C.M.3
Kollman, P.A.4
-
18
-
-
0034806777
-
The beta-peptide hairpin in solution: conformational study of a beta-hexapeptide in methanol by NMR spectroscopy and MD simulation
-
Daura, X., Gademann, K., Schafer, H., Jaun, B., Seebach, D., and Van Gunsteren, W.F. (2001) The beta-peptide hairpin in solution: conformational study of a beta-hexapeptide in methanol by NMR spectroscopy and MD simulation. J. Am. Chem. Soc., 123, 2393-2404.
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 2393-2404
-
-
Daura, X.1
Gademann, K.2
Schafer, H.3
Jaun, B.4
Seebach, D.5
Van Gunsteren, W.F.6
-
19
-
-
1842611470
-
Molecular dynamics and free energy analysis of neuraminidase-ligand interactions
-
Bonnet, P. and Bryce, R.A. (2004) Molecular dynamics and free energy analysis of neuraminidase-ligand interactions. Protein Sci., 13, 946-957.
-
(2004)
Protein Sci.
, vol.13
, pp. 946-957
-
-
Bonnet, P.1
Bryce, R.A.2
-
20
-
-
0036890285
-
Binding affinity and specificity from computational studies
-
Lazaridis, T. (2002) Binding affinity and specificity from computational studies. Curr. Org. Chem., 6, 1319-1332.
-
(2002)
Curr. Org. Chem.
, vol.6
, pp. 1319-1332
-
-
Lazaridis, T.1
-
21
-
-
4043057278
-
CHARMM fluctuating charge force field for proteins: II Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model
-
Patel, S., Mackerell, A.D., Jr., and Brooks, C.L., III (2004) CHARMM fluctuating charge force field for proteins: II Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model. J. Comput. Chem., 25, 1504-1514.
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 1504-1514
-
-
Patel, S.1
Mackerell Jr., A.D.2
Brooks III, C.L.3
-
22
-
-
0036882094
-
Development of a polarizable force field for proteins via ab initio quantum chemistry: first generation model and gas phase tests
-
Kaminski, G.A., Stern, H.A., Berne, B.J., Friesner, R.A., Cao, Y.X.X., Murphy, R.B., Zhou, R.H., and Halgren, T.A. (2002) Development of a polarizable force field for proteins via ab initio quantum chemistry: first generation model and gas phase tests. J. Comput. Chem., 23, 1515-1531.
-
(2002)
J. Comput. Chem.
, vol.23
, pp. 1515-1531
-
-
Kaminski, G.A.1
Stern, H.A.2
Berne, B.J.3
Friesner, R.A.4
Cao, Y.X.X.5
Murphy, R.B.6
Zhou, R.H.7
Halgren, T.A.8
-
23
-
-
1942456697
-
Recent advances in the development and application of implicit solvent models in biomolecule simulations
-
Feig, M. and Brooks, C.L. (2004) Recent advances in the development and application of implicit solvent models in biomolecule simulations. Curr. Opin. Struct. Biol., 14, 217-224.
-
(2004)
Curr. Opin. Struct. Biol.
, vol.14
, pp. 217-224
-
-
Feig, M.1
Brooks, C.L.2
-
24
-
-
0041784950
-
All-atom empirical potential for molecular modeling and dynamics studies of proteins
-
MacKerell, A.D., Bashford, D., Bellott, M., Dunbrack, R.L., Evanseck, J.D., Field, M.J., Fischer, S., Gao, J., Guo, H., Ha, S., Joseph-McCarthy, D., Kuchnir, L., Kuczera, K., Lau, F.T.K., Mattos, C., Michnick, S., Ngo, T., Nguyen, D.T., Prodhom, B., Reiher, W.E., Roux, B., Schlenkrich, M., Smith, J.C., Stote, R., Straub, J., Watanabe, M., Wiorkiewicz-Kuczera, J., Yin, D., and Karplus, M. (1998) All-atom empirical potential for molecular modeling and dynamics studies of proteins. J. Phys. Chem. B, 102, 3586-3616.
-
(1998)
J. Phys. Chem. B
, vol.102
, pp. 3586-3616
-
-
MacKerell, A.D.1
Bashford, D.2
Bellott, M.3
Dunbrack, R.L.4
Evanseck, J.D.5
Field, M.J.6
Fischer, S.7
Gao, J.8
Guo, H.9
Ha, S.10
Joseph-McCarthy, D.11
Kuchnir, L.12
Kuczera, K.13
Lau, F.T.K.14
Mattos, C.15
Michnick, S.16
Ngo, T.17
Nguyen, D.T.18
Prodhom, B.19
Reiher, W.E.20
Roux, B.21
Schlenkrich, M.22
Smith, J.C.23
Stote, R.24
Straub, J.25
Watanabe, M.26
Wiorkiewicz-Kuczera, J.27
Yin, D.28
Karplus, M.29
more..
-
25
-
-
0008819754
-
The GROMOS biomolecular simulation program package
-
Scott, W.R.P., Hunenberger, P.H., Tironi, I.G., Mark, A.E., Billeter, S.R., Fennen, J., Torda, A.E., Huber, T., Kruger, P., and Van Gunsteren, W.F. (1999) The GROMOS biomolecular simulation program package. J. Phys. Chem. A, 103, 3596-3607.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 3596-3607
-
-
Scott, W.R.P.1
Hunenberger, P.H.2
Tironi, I.G.3
Mark, A.E.4
Billeter, S.R.5
Fennen, J.6
Torda, A.E.7
Huber, T.8
Kruger, P.9
Van Gunsteren, W.F.10
-
26
-
-
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., and Kollman, P.A. (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
-
27
-
-
0035913529
-
Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides
-
Kaminski, G.A., Friesner, R.A., Tirado-Rives, J., and Jorgensen, W.L. (2001) Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides. J. Phys. Chem. B, 105, 6474-6487.
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 6474-6487
-
-
Kaminski, G.A.1
Friesner, R.A.2
Tirado-Rives, J.3
Jorgensen, W.L.4
-
28
-
-
0242443693
-
Force fields for protein simulations
-
Ponder, J.W. and Case, D.A. (2003) Force fields for protein simulations. Adv. Protein Chem., 66, 27-85.
-
(2003)
Adv. Protein Chem.
, vol.66
, pp. 27-85
-
-
Ponder, J.W.1
Case, D.A.2
-
30
-
-
0035936211
-
Preferential interactions of cosolvents with hydrophobic solutes
-
Chitra, R. and Smith, P.E. (2001) Preferential interactions of cosolvents with hydrophobic solutes. J. Phys. Chem. B, 105, 11513-11522.
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 11513-11522
-
-
Chitra, R.1
Smith, P.E.2
-
31
-
-
0037154353
-
Concentrated aqueous urea solutions: a molecular dynamics study of different models
-
Sokolic, F., Idrissi, A., and Perera, A. (2002) Concentrated aqueous urea solutions: a molecular dynamics study of different models. J. Chem. Phys., 116, 1636-1646.
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 1636-1646
-
-
Sokolic, F.1
Idrissi, A.2
Perera, A.3
-
32
-
-
35948966376
-
Spontaneous formation of KCl aggregates in biomolecular simulations: a force field issue?
-
Auffinger, P., Cheatham, T.E., and Vaiana, A.C. (2007) Spontaneous formation of KCl aggregates in biomolecular simulations: a force field issue? J. Chem. Theory Comput., 3, 1851-1859.
-
(2007)
J. Chem. Theory Comput.
, vol.3
, pp. 1851-1859
-
-
Auffinger, P.1
Cheatham, T.E.2
Vaiana, A.C.3
-
33
-
-
56249144480
-
Simulations of a protein crystal: explicit treatment of crystallization conditions links theory and experiment in the streptavidin-biotin complex
-
Cerutti, D.S., Trong, I.L., Stenkamp, R.E., and Lybrand, T.P. (2008) Simulations of a protein crystal: explicit treatment of crystallization conditions links theory and experiment in the streptavidin-biotin complex. Biochemistry, 47, 12065-12077.
-
(2008)
Biochemistry
, vol.47
, pp. 12065-12077
-
-
Cerutti, D.S.1
Trong, I.L.2
Stenkamp, R.E.3
Lybrand, T.P.4
-
34
-
-
84887190614
-
-
To be published
-
Kang, M., and Smith, P.E. (2009) To be published.
-
(2009)
-
-
Kang, M.1
Smith, P.E.2
-
35
-
-
33645067608
-
Inversion of the Kirkwood-Buff theory of solutions: application to the water-ethanol system
-
Ben-Naim, A. (1977) Inversion of the Kirkwood-Buff theory of solutions: application to the water-ethanol system. J. Chem. Phys., 67, 4884-4890.
-
(1977)
J. Chem. Phys.
, vol.67
, pp. 4884-4890
-
-
Ben-Naim, A.1
-
36
-
-
0000066871
-
Kirkwood-Buff integrals and preferential solvation in ternary nonelectrolyte mixtures
-
Matteoli, E. and Lepori, L. (1995) Kirkwood-Buff integrals and preferential solvation in ternary nonelectrolyte mixtures. J. Chem. Soc. Faraday Trans., 91, 431-436.
-
(1995)
J. Chem. Soc. Faraday Trans.
, vol.91
, pp. 431-436
-
-
Matteoli, E.1
Lepori, L.2
-
37
-
-
52949088585
-
On the Kirkwood-Buff inversion procedure
-
Smith, P.E. (2008) On the Kirkwood-Buff inversion procedure. J. Chem. Phys., 129, 124509.
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 124509
-
-
Smith, P.E.1
-
38
-
-
12044252184
-
Kirkwood-Buff solution theory-derivation and applications
-
Newman, K.E. (1994) Kirkwood-Buff solution theory-derivation and applications. Chem. Soc. Rev., 23, 31-40.
-
(1994)
Chem. Soc. Rev.
, vol.23
, pp. 31-40
-
-
Newman, K.E.1
-
39
-
-
33746045023
-
Molecular Theory of Solutions
-
Oxford University Press, New York
-
Ben-Naim, A. (2006) Molecular Theory of Solutions, Oxford University Press, New York.
-
(2006)
-
-
Ben-Naim, A.1
-
40
-
-
33644771532
-
Equilibrium dialysis data and the relationships between preferential interaction parameters for biological systems in terms of Kirkwood-Buff integrals
-
Smith, P.E. (2006) Equilibrium dialysis data and the relationships between preferential interaction parameters for biological systems in terms of Kirkwood-Buff integrals. J. Phys. Chem. B, 110, 2862-2868.
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 2862-2868
-
-
Smith, P.E.1
-
41
-
-
0001085463
-
Kirkwood-Buff theory of solutions-alternative derivation of part of it and some applications
-
Hall, D.G. (1971) Kirkwood-Buff theory of solutions-alternative derivation of part of it and some applications. Trans. Faraday Soc., 67, 2516-2524.
-
(1971)
Trans. Faraday Soc.
, vol.67
, pp. 2516-2524
-
-
Hall, D.G.1
-
42
-
-
33746679254
-
Chemical potential derivatives and preferential interaction parameters in biological systems from Kirkwood-Buff theory
-
Smith, P.E. (2006) Chemical potential derivatives and preferential interaction parameters in biological systems from Kirkwood-Buff theory. Biophys. J., 91, 849-856.
-
(2006)
Biophys. J.
, vol.91
, pp. 849-856
-
-
Smith, P.E.1
-
43
-
-
46149102955
-
Kirkwood-Buff theory of four and higher component mixtures
-
Kang, M. and Smith, P.E. (2008) Kirkwood-Buff theory of four and higher component mixtures. J. Chem. Phys., 128, 244511.
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 244511
-
-
Kang, M.1
Smith, P.E.2
-
44
-
-
39149104991
-
Recent applications of Kirkwood-Buff theory to biological systems
-
Pierce, V., Kang, M., Aburi, M., Weerasinghe, S., and Smith, P.E. (2008) Recent applications of Kirkwood-Buff theory to biological systems. Cell Biochem. Biophys., 50, 1-22.
-
(2008)
Cell Biochem. Biophys.
, vol.50
, pp. 1-22
-
-
Pierce, V.1
Kang, M.2
Aburi, M.3
Weerasinghe, S.4
Smith, P.E.5
-
45
-
-
33845554689
-
Potential-distribution theory and the statistical-mechanics of fluids
-
Widom, B. (1982) Potential-distribution theory and the statistical-mechanics of fluids. J. Phys. Chem., 86, 869-872.
-
(1982)
J. Phys. Chem.
, vol.86
, pp. 869-872
-
-
Widom, B.1
-
46
-
-
47749124528
-
On the theory of solute solubility in mixed solvents
-
Smith, P.E. and Mazo, R.A. (2008) On the theory of solute solubility in mixed solvents. J. Phys. Chem. B, 112, 7875-7884.
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 7875-7884
-
-
Smith, P.E.1
Mazo, R.A.2
-
47
-
-
2942718829
-
A combined simulation and Kirkwood-Buff approach to quantify cosolvent effects on the conformational preferences of leucine enkephalin
-
Aburi, M. and Smith, P.E. (2004) A combined simulation and Kirkwood-Buff approach to quantify cosolvent effects on the conformational preferences of leucine enkephalin. J. Phys. Chem. B, 108, 7382-7388.
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 7382-7388
-
-
Aburi, M.1
Smith, P.E.2
-
48
-
-
10444273367
-
Cosolvent interactions with biomolecules: relating computer simulation data to experimental thermodynamic data
-
Smith, P.E. (2004) Cosolvent interactions with biomolecules: relating computer simulation data to experimental thermodynamic data. J. Phys. Chem. B, 108, 18716-18724.
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 18716-18724
-
-
Smith, P.E.1
-
49
-
-
49349084226
-
Theory and computer simulation of solute effects on the surface tension of liquids
-
Chen, F. and Smith, P.E. (2008) Theory and computer simulation of solute effects on the surface tension of liquids. J. Phys. Chem. B, 112, 8975-8984.
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 8975-8984
-
-
Chen, F.1
Smith, P.E.2
-
50
-
-
43949126183
-
Comment on "The Kirkwood-Buff theory of solutions and the local composition of liquid mixtures"
-
Ben-Naim, A. (2008) Comment on "The Kirkwood-Buff theory of solutions and the local composition of liquid mixtures". J. Phys. Chem. B, 112, 5874-5875.
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 5874-5875
-
-
Ben-Naim, A.1
-
51
-
-
0037398952
-
Cavity formation and preferential interactions in urea solutions: dependence on urea aggregation
-
Weerasinghe, S. and Smith, P.E. (2003) Cavity formation and preferential interactions in urea solutions: dependence on urea aggregation. J. Chem. Phys., 118, 5901-5910.
-
(2003)
J. Chem. Phys.
, vol.118
, pp. 5901-5910
-
-
Weerasinghe, S.1
Smith, P.E.2
-
52
-
-
0346780365
-
A Kirkwood-Buff derived force field for sodium chloride in water
-
Weerasinghe, S. and Smith, P.E. (2003) A Kirkwood-Buff derived force field for sodium chloride in water. J. Chem. Phys., 119, 11342-12349.
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 11342-12349
-
-
Weerasinghe, S.1
Smith, P.E.2
-
53
-
-
4043160479
-
A Kirkwood-Buff derived force field for the simulation of aqueous guanidinium chloride solutions
-
Weerasinghe, S. and Smith, P.E. (2004) A Kirkwood-Buff derived force field for the simulation of aqueous guanidinium chloride solutions. J. Chem. Phys., 121, 2180-2186.
-
(2004)
J. Chem. Phys.
, vol.121
, pp. 2180-2186
-
-
Weerasinghe, S.1
Smith, P.E.2
-
54
-
-
23844511595
-
A Kirkwood-Buff derived force field for methanol and aqueous methanol solutions
-
Weerasinghe, S. and Smith, P.E. (2005) A Kirkwood-Buff derived force field for methanol and aqueous methanol solutions. J. Phys. Chem. B, 109, 15080-15086.
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 15080-15086
-
-
Weerasinghe, S.1
Smith, P.E.2
-
55
-
-
33748538013
-
A Kirkwood-Buff derived force field for amides
-
Kang, M. and Smith, P.E. (2006) A Kirkwood-Buff derived force field for amides. J. Comput. Chem., 27, 1477-1485.
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1477-1485
-
-
Kang, M.1
Smith, P.E.2
-
56
-
-
0035425883
-
An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase
-
Schuler, L.D., Daura, X., and Van Gunsteren, W.F. (2001) An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase. J. Comput. Chem., 22, 1205-1218.
-
(2001)
J. Comput. Chem.
, vol.22
, pp. 1205-1218
-
-
Schuler, L.D.1
Daura, X.2
Van Gunsteren, W.F.3
-
57
-
-
1242346370
-
The missing term in effective pair potentials
-
Berendsen, H.J.C., Grigera, J.R., and Straatsma, T.P. (1987) The missing term in effective pair potentials. J. Phys. Chem., 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
-
58
-
-
0001165822
-
The thermodynamic properties of electrolyte solutions: some formal results
-
Kusalik, P.G. and Patey, G.N. (1987) The thermodynamic properties of electrolyte solutions: some formal results. J. Chem. Phys., 86, 5110-5116.
-
(1987)
J. Chem. Phys.
, vol.86
, pp. 5110-5116
-
-
Kusalik, P.G.1
Patey, G.N.2
-
59
-
-
0007119559
-
Fluctuation thermodynamic properties of strong electrolyte solutions
-
Perry, R.L., Cabezas, H., and O'Connell, J.P. (1988) Fluctuation thermodynamic properties of strong electrolyte solutions. Mol. Phys., 63, 189-203.
-
(1988)
Mol. Phys.
, vol.63
, pp. 189-203
-
-
Perry, R.L.1
Cabezas, H.2
O'Connell, J.P.3
-
60
-
-
0034275317
-
Thermodynamic consistency and reference scale conversion in multisolvent electrolyte solutions
-
Lee, L.L. (2000) Thermodynamic consistency and reference scale conversion in multisolvent electrolyte solutions. J. Mol. Liq., 87, 129-147.
-
(2000)
J. Mol. Liq.
, vol.87
, pp. 129-147
-
-
Lee, L.L.1
-
61
-
-
0345082512
-
Fluctuation thermodynamic properties of reactive components from species correlation-function integrals
-
Perry, R.L. and O'Connell, J.P. (1984) Fluctuation thermodynamic properties of reactive components from species correlation-function integrals. M ol. Phys., 52, 137-159.
-
(1984)
M ol. Phys.
, vol.52
, pp. 137-159
-
-
Perry, R.L.1
O'Connell, J.P.2
-
62
-
-
0011145644
-
On the calculation of thermodynamic properties of electrolyte solutions from Kirkwood-Buff theory
-
Behera, R. (1998) On the calculation of thermodynamic properties of electrolyte solutions from Kirkwood-Buff theory. J. Chem. Phys., 108, 3373-3374.
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 3373-3374
-
-
Behera, R.1
-
63
-
-
36549092920
-
Solute-solute interactions in water. II. An analysis through the Kirkwood-Buff integrals for 14 organic solutes
-
Matteoli, E. and Lepori, L. (1984) Solute-solute interactions in water. II. An analysis through the Kirkwood-Buff integrals for 14 organic solutes. J. Chem. Phys., 80, 2856-2863.
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 2856-2863
-
-
Matteoli, E.1
Lepori, L.2
-
64
-
-
85005481062
-
Urea: potential functions, log P, and free energy of hydration
-
Duffy, E.M., Severance, D.L., and Jorgensen, W.L. (1993) Urea: potential functions, log P, and free energy of hydration. I sr. J. Chem., 33, 323-330.
-
(1993)
I sr. J. Chem.
, vol.33
, pp. 323-330
-
-
Duffy, E.M.1
Severance, D.L.2
Jorgensen, W.L.3
-
65
-
-
2942555203
-
Importance of excluded volume on the solvation of urea in water
-
Mountain, R.D. and Thirumalai, D. (2004) Importance of excluded volume on the solvation of urea in water. J. Phys. Chem. B, 108, 6826-6831.
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 6826-6831
-
-
Mountain, R.D.1
Thirumalai, D.2
-
66
-
-
36549078761
-
Molecular basis of the apparent near ideality of urea solutions
-
Kokubo, H., Rosgen, J., Bolen, D.W., and Pettitt, B.M. (2007) Molecular basis of the apparent near ideality of urea solutions. Biophys. J., 93, 3392-3407.
-
(2007)
Biophys. J.
, vol.93
, pp. 3392-3407
-
-
Kokubo, H.1
Rosgen, J.2
Bolen, D.W.3
Pettitt, B.M.4
-
67
-
-
0000759696
-
Computer simulation of cosolvent effects on hydrophobic hydration
-
Smith, P.E. (1999) Computer simulation of cosolvent effects on hydrophobic hydration. J. Phys. Chem. B, 103, 525-534.
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 525-534
-
-
Smith, P.E.1
-
68
-
-
34249278137
-
Preferential interaction parameters in biological systems by Kirkwood-Buff theory and computer simulation
-
Kang, M. and Smith, P.E. (2007) Preferential interaction parameters in biological systems by Kirkwood-Buff theory and computer simulation. Fluid Phase Equilibria, 256, 14-19.
-
(2007)
Fluid Phase Equilibria
, vol.256
, pp. 14-19
-
-
Kang, M.1
Smith, P.E.2
-
69
-
-
0141783830
-
Preferential interactions of urea with lysozyme and their linkage to protein denaturation
-
Timasheff, S.N. and Xie, G.F. (2003) Preferential interactions of urea with lysozyme and their linkage to protein denaturation. Biophys. Chem., 105, 421-448.
-
(2003)
Biophys. Chem.
, vol.105
, pp. 421-448
-
-
Timasheff, S.N.1
Xie, G.F.2
-
70
-
-
0742286773
-
Computer simulation of urea-water mixtures: a test of force field parameters for use in biomolecular simulation
-
Smith, L.J., Berendsen, H.J.C., and Van Gunsteren, W.F. (2004) Computer simulation of urea-water mixtures: a test of force field parameters for use in biomolecular simulation. J. Phys. Chem. B, 108, 1065-1071.
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 1065-1071
-
-
Smith, L.J.1
Berendsen, H.J.C.2
Van Gunsteren, W.F.3
-
71
-
-
35948987540
-
Parameters of monovalent ions in the AMBER-99 forcefield: assessment of inaccuracies and proposed improvements
-
Chen, A.A. and Pappu, R.V. (2007) Parameters of monovalent ions in the AMBER-99 forcefield: assessment of inaccuracies and proposed improvements. J. Phys. Chem. B, 111, 11884-11887.
-
(2007)
J. Phys. Chem. B
, vol.111
, pp. 11884-11887
-
-
Chen, A.A.1
Pappu, R.V.2
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