A Simple Correlation-Corrected Poisson−Boltzmann Theory

Forsman, Jan

doi:10.1021/jp049571u

Cited by 95 publications

(124 citation statements)

References 58 publications

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“…The non-adsorbing polymers mediate attractive depletion interactions, which are counteracted by electrostatic double-layer forces. The latter are obtained at the full non-linear Poisson-Boltzmann level, although we prefer a DFT formulation (integral equations) 40 , rather than the corresponding (equivalent) non-linear differential equation.…”

Section: Model and Theorymentioning

confidence: 99%

Theoretical predictions of structures in dispersions containing charged colloidal particles and non-adsorbing polymers

Xie

Turesson

Woodward

et al. 2016

Phys. Chem. Chem. Phys.

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We develop a theoretical model to describe structural effects on a specific system of charged colloidal polystyrene particles, upon the addition of non-adsorbing PEG polymers. This system has previously been investigated experimentally, by scattering methods, so we are able to quantitatively compare predicted structure factors with corresponding experimental data. Our aim is to construct a model that is coarse-grained enough to be computationally manageable, yet detailed enough to capture the important physics. To this end, we utilize classical polymer density functional theory, wherein all possible polymer configurations are accounted for, subject to a mean-field Boltzmann weight. We make efforts to counteract drawbacks with this mean-field approach, resulting in structural predictions that agree very well with computationally more demanding simulations. Electrostatic interactions are handled at the fully non-linear Poisson-Boltzmann level, and we demonstrate that a linearization leads to less accurate predictions. The particle charge is an experimentally unknown parameter. We define the surface charge such that the experimental and theoretical gel point at equal polymer concentration coincide. Assuming a fixed surface charge for a certain salt concentration, we find very good agreement between measured and predicted structure factors across a wide range of polymer concentrations. We also present predictions for other structural quantities, such as radial distribution functions, and cluster size distributions. Finally, we demonstrate that our model predicts the occurrence of

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Section: Model and Theorymentioning

confidence: 99%

Theoretical predictions of structures in dispersions containing charged colloidal particles and non-adsorbing polymers

Xie

Turesson

Woodward

et al. 2016

Phys. Chem. Chem. Phys.

Self Cite

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“…Unfortunately, in order to solve Eq. (77), we also need to solve the general equation (76) in the rest of the system's volume, and subject to standard boundary conditions for the electrostatic potential. For this purpose, one needs to know the ion-ion correlation function (71) or equivalently the two-particle density function (68).…”

Section: Modified Npbe With Ionic Correlations and Fluctuationsmentioning

confidence: 99%

“…The DFT theory was applied to calculate ion distribution near a charged plane or spherical surface, and it was able to reproduce the oscillatory ionic density profiles and charge overneutralization observed in reference Monte-Carlo simulations. 55 The DFTlike form of the free energy functional was also used to derive a simple correlation-corrected version of the PB theory 76 by introducing a short-range modification of interionic Coulombic potential in Eq. (24).…”

Section: Modified Npbe With Ionic Correlations and Fluctuationsmentioning

confidence: 99%

Continuum molecular electrostatics, salt effects, and counterion binding—A review of the Poisson–Boltzmann theory and its modifications

2007

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This work is a review of the Poisson–Boltzmann (PB) continuum electrostatics theory and its modifications, with a focus on salt effects and counterion binding. The PB model is one of the mesoscopic theories that describes the electrostatic potential and equilibrium distribution of mobile ions around molecules in solution. It serves as a tool to characterize electrostatic properties of molecules, counterion association, electrostatic contributions to solvation, and molecular binding free energies. We focus on general formulations which can be applied to large molecules of arbitrary shape in all‐atomic representation, including highly charged biomolecules such as nucleic acids. These molecules present a challenge for theoretical description, because the conventional PB model may become insufficient in those cases. We discuss the conventional PB equation, the corresponding functionals of the electrostatic free energy, including a connection to DFT, simple empirical extensions to this model accounting for finite size of ions, the modified PB theory including ionic correlations and fluctuations, the cell model, and supplementary methods allowing to incorporate site‐bound ions in the PB calculations. © 2007 Wiley Periodicals, Inc. Biopolymers 89: 93–113, 2008.This article was originally published online as an accepted preprint. The “Published Online” date corresponds to the preprint version. You can request a copy of the preprint by emailing the Biopolymers editorial office at biopolymers@wiley.com

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“…The Poisson-Boltzmann model's inability to address ion correlation has received a great deal of discussion [56][57][58][59]. However, the underlying Poisson model of the primitive solvent has also been reported to suffer from an inability to describe important aspects of the nonlinear and nonlocal response of real solvent around molecules of varying charge density and geometry [38,[59][60][61].…”

Section: Introductionmentioning

confidence: 99%

Solvent reaction field potential inside an uncharged globular protein: A bridge between implicit and explicit solvent models?

Cerutti

Baker

McCammon

2007

The Journal of Chemical Physics

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The solvent reaction field potential of an uncharged protein immersed in Simple Point Charge/ Extended (SPC/E) explicit solvent was computed over a series of molecular dynamics trajectories, intotal 1560 ns of simulation time. A finite, positive potential of 13 to 24 k b Te c −1 (where T = 300K), dependent on the geometry of the solvent-accessible surface, was observed inside the biomolecule. The primary contribution to this potential arose from a layer of positive charge density 1.0 Å from the solute surface, on average 0.008 e c /Å 3 , which we found to be the product of a highly ordered first solvation shell. Significant second solvation shell effects, including additional layers of charge density and a slight decrease in the short-range solvent-solvent interaction strength, were also observed. The impact of these findings on implicit solvent models was assessed by running similar explicit-solvent simulations on the fully charged protein system. When the energy due to the solvent reaction field in the uncharged system is accounted for, correlation between per-atom electrostatic energies for the explicit solvent model and a simple implicit (Poisson) calculation is 0.97, and correlation between per-atom energies for the explicit solvent model and a previously published, optimized Poisson model is 0.99.

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A Simple Correlation-Corrected Poisson−Boltzmann Theory

Cited by 95 publications

References 58 publications

Theoretical predictions of structures in dispersions containing charged colloidal particles and non-adsorbing polymers

Theoretical predictions of structures in dispersions containing charged colloidal particles and non-adsorbing polymers

Continuum molecular electrostatics, salt effects, and counterion binding—A review of the Poisson–Boltzmann theory and its modifications

Solvent reaction field potential inside an uncharged globular protein: A bridge between implicit and explicit solvent models?

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