Fast Calculations of Electrostatic Solvation Free Energy from Reconstructed Solvent Density Using Proximal Radial Distribution Functions
نویسندگان
چکیده
منابع مشابه
Minimization 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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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...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry Letters
سال: 2011
ISSN: 1948-7185
DOI: 10.1021/jz200609v