Lekpa,
MMPBSA would be a reasonable approach ... I suppose you cannot compare
your computation with experiment on this ... solvation free energy of a
macromolecule is usually used to compute other observable molecular
properties, such as protein-ligand binding affinities.
All the best,
Ray
==========================================
Ray Luo, Ph.D.
Associate Professor in Computational
Biochemistry and Molecular Biophysics
Dept of Molecular Biology and Biochemistry
Dept of Biomedical Engineering
University of California, Irvine, CA 92697-3900
Email: rluo.uci.edu Phones: (949) 824-9528, 9562
Web: http://rayl0.bio.uci.edu/rayl/
==========================================
Lekpa Duukori wrote:
> Dear all,
>
> I want to calculate solvation free energies for a capped 9mer peptide. I
> have not seen many examples of this been done for such large systems in the
> literature and I would very much appreciate any strategies that people know
> of or examples from the literature.
>
> Thanks,
>
> Lekpa.
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Received on Thu Jun 17 2010 - 17:00:03 PDT
