Influence of nonlinear electrostatics on transfer energies between liquid phases: Charge burial is far less expensive than Born model

Proceedings of the National Academy of Sciences of the United States of America

Volumn 105, Issue 32, 2008, Pages 11146-11151

  Gong, Haipeng ^a,b   Hocky, Glen ^a   Freed, Karl F ^a  

^a UNIVERSITY OF CHICAGO   (United States)

^b UNIVERSITY OF CHICAGO   (United States)

Author keywords

Dielectric saturation and screening; Langevin Debye model; Orientational polarization; pKa shifts

Indexed keywords

GLOBULAR PROTEIN; MEMBRANE PROTEIN;

ARTICLE; DIELECTRIC CONSTANT; DIPOLE; ELECTRICITY; ENERGY COST; ENERGY TRANSFER; HYDROPHOBICITY; LIPID BILAYER; PKA; PRIORITY JOURNAL;

ELECTROSTATICS; HYDROPHOBICITY; LIPID BILAYERS; MEMBRANE PROTEINS; MODELS, THEORETICAL; PHASE TRANSITION;

EID: 49649108879     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.0804506105     Document Type: Article

References (32)

1. Warshel A, et al. (2006) Modeling electrostatic effects in proteins. Biochim Biophys Acta 1764:1647-1676.
2. Cramer CJ, Truhlar DG (1999) Implicit solvation models: Equilibria, structure, spectra, and dynamics. Chem Rev 99:2161-2200.
3. Sandberg L, Edholm O (2002) Nonlinear response effects in continuum models of the hydration of ions. J Chem Phys 116:2936-2944.
4. Gilson MK, Honig BH (1986) The dielectric constant of a folded protein. Biopolymers 25:2097-2119.
5. Bone S, Pethig R (1982) Dielectric studies of the binding of water to lysozyme. J Mol Biol 157:571-575.
6. Bone S, Pethig R (1985) Dielectric studies of protein hydration and hydration-induced flexibility. J Mol Biol 181:323-326.
7. Dwyer JJ et al. (2000) High apparent dielectric constants in the interior of a protein reflect water penetration. Biophys J 79:1610-1620.
8. Antosiewicz J, McCammon JA, Gilson MK (1996) The determinants of pKas in proteins. Biochemistry 35:7819-7833.
9. Brooks ST III, et al. (1996) Charge screening and the dielectric constant of proteins: Insights from molecular dynamics. J Am Chem Soc 118:8452-8458.
10. Debye P, Pauling L (1925) The inter-ionic attraction theory of ionized solutes. IV. The influence of variation of dielectric constantonthe limiting law for small concentrations J Am Chem Soc 47:2129-2134.
11. Bucher M, Porter TL (1986) Analysis of the Born model for hydration of ions. J Phys Chem 90:3406-3411.
12. Kakitani T, Mataga N (1986) On the possibility of dielectric saturation in molecular systems. Chem Phys Lett 124:437-441.
13. Sandberg L, Edholm O (1999) A fast and simple method to calculate protonation states in proteins. Proteins Struct Funct Genet 36:474-483.
14. Sandberg L, Edholm O (2001) Calculated solvation free energies of amino acids in a dipolar approximation. J Phys Chem B 105:273-281.
15. Webb TJ (1926) The free energy of hydration of ions and the electrostriction of the solvent. J Am Chem Soc, 48:2589-2603.
16. Debye PJW (1926) Polar Molecules (Chemical Catalog, New York).
17. Onsager L (1936) Electric moments of molecules in liquids. J Am Chem Soc 58:1486-1493.
18. Kirkwood JG (1939) The dielectric polarization of polar liquids. J Chem Phys 7:911-919.
19. Hassan SA (2007) Liquid-structure forces and electrostatic modulation of biomolecular interactions in solution. J Phys Chem B 111:227-241.
20. Born M (1920) Z Phys 1:45-48.
21. Latimer WM, Pitzer KS, Slansky CM (1939) The free energy of hydration of gaseous ions, and the absolute potential of the normal calomel electrode. J Chem Phys 7:108-111.
22. Jha AK, Freed KF (2008) Solvation effect on conformations of 1,2:Dimethoxyethane: Charge dependent nonlinear response in implicit solvent models. J Chem Phys 128:034501.
23. Ramstein J, Lavery R (1988) Energetic coupling between DNA bending and base pair opening. Proc Natl Acad Sci USA 85:7231-7235.
24. Shen M-Y, Freed KF (2002) All-atom fast protein folding simulations: The villin head-piece. Proteins Struct Funct Genet 49:439-445.
25. Hassan SA, Guarnieri F, Mehler EL (2000) A general treatment of solvent effects based on screened coulomb potentials. J Phys Chem B 104:6478-6489.
26. Gong H, Fleming PJ, Rose GD (2005) Building native protein conformation from highly approximate backbone torsion angles. Proc Nat Acad Sci USA 102:16227-16232.
27. Schutz CN, Warshel A (2001) What are the dielectric "constants" of proteins and how to validate electrostatic models? Proteins Struct Funct Genet 44:400-417.
28. Warshel A, Papazyan A (1998) Electrostatic effects in macromolecules: Fundamental concepts and practical modeling. Curr Opin Struct Biol 8:211-217.
29. Lazaridis T (2003) Effective energy function for proteins in lipid membranes. Proteins Struct Funct Genet 52:176-192.
30. Corry BS, Kuyucak S, Chung S-H (2003) Dielectric self-energy in Poisson-Boltzmann and Poisson-Nernst-Planck models of ion channels. Biophys J 84:3594-3606.
31. Zhou H-X (1996) Dielectric continuum model for calculating reorganization free energies of electron transfer in proteins. J Chem Phys 105:3726-3733.
32. Subczynski WK, Wisniewska A (2000) Physical properties of lipid bilayer membranes: Relevance to membrane biological functions. Acta Biochim Pol 47:613-625.