Boundary continuity and analytical potentials in continuum solvent models.  Implications for the Born model

Ehrenson, S.

doi:10.1021/j100291a036

Cited by 27 publications

(20 citation statements)

References 6 publications

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“…At high fields there is a deep potential well, W(a) = -/lEcosa, so that the dipoles become tightly ordered and ever less reorientable as E increases. Hence the dielectric constant drops sharply in the vicinity of an ion and the system becomes 'dielectrically saturated' (Millen & Watts, 1967;Abe, 1986;Bucher & Porter, 1986;Eherson, 1987). The simplest example is the Debye formula for the polarization, explicitly justified for dilute gases, but often applied to the study of polar fluids (Warshel & Russell, 1984),…”

Section: Non-linearity Of Electrical Responsementioning

confidence: 99%

Theoretical perspectives on ion-channel electrostatics: continuum and microscopic approaches

Partenskii¹,

Jordan

1992

Quart. Rev. Biophys.

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Peter Läuger introduced me (P.C.J.) to the field of ion-channel electrostatics while I was a sabbatical visitor at Konstanz in 1978–79. Läuger pointed out that the relative conductance of hydrophobic ions through phosphatidyl choline (PC) and glyceryl monooleate (GMO) membranes differed by a factor of about 100 (Hladky & Haydon, 1973), quite consistent with the difference in the water-membrane potential differences in the two systems (Pickar & Benz, 1978). However, cation conductance through gramicidin channels spanning these membranes only differs by a factor of 2–3 (Bamberg et al. 1976). Why? It is the pursuit of an answer to this question which led me into my researches in this field.

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Section: Non-linearity Of Electrical Responsementioning

confidence: 99%

Theoretical perspectives on ion-channel electrostatics: continuum and microscopic approaches

Partenskii¹,

Jordan

1992

Quart. Rev. Biophys.

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“…Electrical Free Energy. We now consider the electrical free energy, Fc, of the charged sphere at the N+ end of the head group, at the interface between heptane with dielectric constant eh and water with dielectric constant <w. As in the treatment of the Born energy of ions [see, e.g., Ehrenson (1987)], Fe is figure 3: Electrostatic free energy Fe of hydrophobic sphere with radius t = 3.5 Á and charge e in center at distance z from heptane/water interface. Solid curves from eq 5 and 4, continued as dashed curves a and b.…”

Section: Interfacementioning

confidence: 99%

“…Such an approach would suggest that the influence of the oil phase on the electrical energy of the charged sphere could be higher than the image effect on the point charge considered here. Alternatively, a better approximation for the electrical free energy might be based on the work by Raudino and Mauzerall (1986) on dielectric properties of zwitterionic bilayers, or perhaps on recent work on the Born energy (Ehrenson, 1987). In our opinion, such refinements are unwarranted at the present stage of simplicity of other aspects of the model.…”

Section: Interfacementioning

confidence: 99%

Lateral interactions among phosphatidylcholine and phosphatidylethanolamine head groups in phospholipid monolayers and bilayers

Dill¹,

Stigter²

1988

Biochemistry

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We develop theory for the lateral interactions among the zwitterionic head groups of phospholipids in monolayers and bilayers, particularly phosphatidylcholine (PC) and phosphatidylethanolamine (PE). With the P- end of the head group anchored at the water/hydrocarbon interface, a balance of two effects dictates the angle that the P--N+ dipole makes with respect to the plane of the bilayer: N+ is driven toward water due to the (Born) electrostatic free energy, but the hydrophobic effect drives the methyl and methylene groups around the N+ charge toward the hydrocarbon. The only adjustable parameter of the model is the average fluctuation of the oil/water interface or, alternatively, the dielectric constant of the hydrocarbon phase. The model predicts that at 5 degrees C the head group dipole should lie largely in the bilayer plane, in accord with X-ray, neutron diffraction, and NMR studies. The theory makes the novel prediction that the N+ end of the dipole becomes increasingly submerged in hydrocarbon with increasing temperature, leading to strongly enhanced lateral repulsion between PC head groups. This prediction is in good agreement with second and third viral coefficients of monolayer lateral pressures, and with the temperature dependence of the former. The theoretical model is consistent with head group fluctuations measured by neutron diffraction of PC and PE bilayers. Because PE has a smaller hydrophobic cluster near N+, its lateral repulsion should be much smaller and less temperature dependent than for PC, also in agreement with equation-of-state measurements. This suggests why at high density PE monolayers have higher melting temperatures than PC monolayers and more propensity for reversed curvature.

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“…An important feature of systems in which electrostriction plays a role is that the effective dielectric constant of the solvent becomes nonuniform as the solute is charged. A few previous continuum solvation studies have considered nonuniform dielectric constants, but their focus has been primarily on the treatment of first solvation-shell effects. − One such model, which involves dividing the space outside of the solute cavity into a near and a far region and assigning a different value of the dielectric constant to each region, has been applied to the electrostriction problem in SCW . However, the required parameters of the modelthe boundary position and inner dielectric constantdepend upon the electric displacement ( D = ε( r ) E ) generated by the solute and had to be taken from computer simulation.…”

Section: Introductionmentioning

confidence: 99%

A Compressible Continuum Model Study of the Chloride plus Methyl Chloride Reaction in Supercritical Water

Luo

Tucker

1997

J. Phys. Chem. B

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The recently introduced compressible electrostatic continuum solvation model [J. Phys. Chem. 1996, 100, 1165 is found to accurately reproduce molecular simulation predictions [Flanagin et al. J. Phys. Chem. 1995, 99, 5196] of the solvation energies and nonstructural density distributions for the title reaction under supercritical conditions. The compressible continuum model is unique in its ability to isolate the importance of the solventsolute clustering in defining the energetics of this reaction at different thermodynamic states. The thermodynamic conditions required for application of the model are also discussed.

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Boundary continuity and analytical potentials in continuum solvent models. Implications for the Born model

Cited by 27 publications

References 6 publications

Theoretical perspectives on ion-channel electrostatics: continuum and microscopic approaches

Theoretical perspectives on ion-channel electrostatics: continuum and microscopic approaches

Lateral interactions among phosphatidylcholine and phosphatidylethanolamine head groups in phospholipid monolayers and bilayers

A Compressible Continuum Model Study of the Chloride plus Methyl Chloride Reaction in Supercritical Water

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