On Fri, May 20, 2005, Thomas Steinbrecher wrote:
>
> I seem to recall that there is a paper that discussed representing a
> cation of charge +2 (magnesium or zinc?) in an MD simulation as one big
> particle including its inner solvation shell. The study was concerned with
> the binding of the cation to a biomolecule.
Sounds like this one:
%A V. Tsui
%A D.A. Case
%T Calculations of the Absolute Free Energies of Binding between RNA and Metal
%Ions Using Molecular Dynamics Simulations and Continuum Electrostatics
%J J. Phys. Chem. B
%V 105
%P 11314-11325
%D 2001
.....dac
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Received on Fri May 20 2005 - 16:53:01 PDT
