AMBER Archive (2009)

Subject: Re: [AMBER] Counterion release and Free energy of binding ?

From: case (case_at_biomaps.rutgers.edu)
Date: Tue Jul 14 2009 - 22:10:18 CDT

On Wed, Jul 15, 2009, Marek Maly wrote:

> "Entropy and enthalpy of polyelectrolyte complexation: Langevin dynamics
> simulations"

You might wish to consult to old-ish, but classic, papers on this subject by
Kim Sharp:

%A K.A. Sharp
%A B. Honig
%T Calculating total electrostatic energies with the nonlinear Poisson-
Boltzmann equation.
%J J. Phys. Chem
%V 94
%P 7684-7692
%D 1990

%A K.A. Sharp
%T Polyelectrolyte electrostatics: Salt dependence, entropic, and enthalpic
contributions to free energy in the nonlinear Poisson-Boltzmann model
%J Biopolymers
%V 36
%P 227-243
%D 1995

Of course, there are lot of other good papers, but these give a nice model
analysis.

...dac

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