Electrostatic Free Energy and Its Variations in Implicit Solvent Models
نویسندگان
چکیده
منابع مشابه
Electrostatic free energy and its variations in implicit solvent models.
A mean-field approach to the electrostatics for solutes in electrolyte solution is revisited and rigorously justified. In this approach, an electrostatic free energy functional is constructed that depends solely on the local ionic concentrations. The unique set of such concentrations that minimize this free energy are given by the usual Boltzmann distributions through the electrostatic potentia...
متن کاملMinimization of Electrostatic Free Energy and the Poisson-Boltzmann Equation for Molecular Solvation with Implicit Solvent
In an implicit-solvent description of the solvation of charged molecules (solutes), the electrostatic free energy is a functional of concentrations of ions in the solvent. The charge density is determined by such concentrations together with the point charges of the solute atoms, and the electrostatic potential is determined by the Poisson equation with a variable dielectric coefficient. Such a...
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Implicit solvent models for biomolecular simulations are reviewed and their underlying statistical mechanical basis is discussed. The fundamental quantity that implicit models seek to approximate is the solute potential of mean force, which determines the statistical weight of solute conformations, and which is obtained by averaging over the solvent degrees of freedom. It is possible to express...
متن کاملErratum: "Minimization of Electrostatic Free Energy and the Poisson-Boltzmann Equation for Molecular Solvation with Implicit Solvent"
This paper corrects an error in a proof given in our original paper [SIAM J. Math. Anal., 40 (2009), pp. 2536–2566]. DOI. 10.1137/100796625 In the proof of Theorem 2.1 in section 4, Jensen’s inequality was used incorrectly; cf. the first inequality in line 7 on page 2550. To correct this, we define K := {u ∈ H(Ω) : u = ψ0 on ∂Ω} and define J : K → R ∪ {+∞} as in line 11 on page 2550. By the sec...
متن کاملImplicit Solvent Models for Simulations
A statistical thermodynamic development is given of a new implicit solvent model that avoids the traditional system size limitations of computer simulation of macromolecular solutions with periodic boundary conditions. This implicit solvent model is based upon the quasi-chemical approach, distinct from the common integral equation trunk of the theory of liquid solutions. The idea is geometrical...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2008
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp7101012