ArticleProceedings of the National Academy of Sciences of the United States of America2008
Influence of nonlinear electrostatics on transfer energies between liquid phases: charge burial is far less expensive than Born model.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2008. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
- Charge polarity-dependent ion-insertion asymmetry during electrochemical doping of an ambipolar π-conjugated polymer.Nature communications · 2022Article
- HDX-MS performed on BtuB inProceedings of the National Academy of Sciences of the United States of America · 2022Article
- Disappearance of the polyelectrolyte peak in salt-free solutions.Physical review. E · 2020Article
- A Membrane Burial Potential with H-Bonds and Applications to Curved Membranes and Fast Simulations.Biophysical journal · 2018Article
- pH Dependence of Charge Multipole Moments in Proteins.Biophysical journal · 2017Article
- Nonlocal Electrostatics in Spherical Geometries Using Eigenfunction Expansions of Boundary-Integral Operators.Molecular based mathematical biology · 2015Article
- Ionic strength independence of charge distributions in solvation of biomolecules.The Journal of chemical physics · 2014Article
- Communication: modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions.The Journal of chemical physics · 2014Article
- A novel implicit solvent model for simulating the molecular dynamics of RNA.Biophysical journal · 2013Article
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- Water-exclusion and liquid-structure forces in implicit solvation.The journal of physical chemistry. B · 2011Article
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- Free energy simulations of a GTPase: GTP and GDP binding to archaeal initiation factor 2.The journal of physical chemistry. B · 2011Article
- Simple physics-based analytical formulas for the potentials of mean force of the interaction of amino-acid side chains in water. V. Like-charged side chains.The journal of physical chemistry. B · 2011Article
- Large shifts in pKa values of lysine residues buried inside a protein.Proceedings of the National Academy of Sciences of the United States of America · 2011Article
- Charges in the hydrophobic interior of proteins.Proceedings of the National Academy of Sciences of the United States of America · 2010Article
- Effective charge and coil-globule transition of a polyelectrolyte chain.Macromolecules · 2010Article
- Quantum cluster size and solvent polarity effects on the geometries and Mössbauer properties of the active site model for ribonucleotide reductase intermediate X: a density functional theory study.Theoretical chemistry accounts · 2010Article
- Electrostatic solvation energy for two oppositely charged ions in a solvated protein system: salt bridges can stabilize proteins.Biophysical journal · 2010Article
- Computing ion solvation free energies using the dipolar Poisson model.The journal of physical chemistry. B · 2009Article
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3 authors.
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Abstract
The widely used Born model describes the electrostatic response of continuous media using static dielectric constants. However, when applied to a liquid environment, a comparison of Born model predictions with experimental values (e.g., transfer free energies and pK(a) shifts) found that agreement is only achieved by using physically unrealistic dielectric constants for proteins, lipids, etc., and/or equally unrealistic atomic radii. This leads to questions concerning the physical origins for this failure of the Born model. We partially resolve this question by applying the Langevin-Debye (LD) model of a continuous distribution of point, polarizable dipoles, a model that contains an added dependence of the electrostatic response on the solvent's optical dielectric constant and both gas- and liquid-phase dipole moments, features absent in the Born model to which the LD model reduces for weak fields. The LD model is applied to simple representations of three biologically relevant systems: (i) globular proteins, (ii) lipid bilayers, and (iii) membrane proteins. The linear Born treatment greatly overestimates both the self-energy and the transfer free energy from water to hydrophobic environments (e.g., a protein interior). By using the experimental dielectric constant, the energy cost of charge burial in either globular or membrane proteins of the Born model is reduced by almost 50% with the nonlinear theory as is the pK(a) shift, and the shifts agree well with experimental trends.
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