Re: [AMBER] Solvation free energy of a capped 9mer peptide

From: Ray Luo <>
Date: Thu, 17 Jun 2010 16:32:03 -0700


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 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: Phones: (949) 824-9528, 9562

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
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