On Wed, Jul 2, 2014 at 7:32 AM, Soumendranath Bhakat <
bhakatsoumendranath.gmail.com> wrote:
> Dear Jason;
>
> Will you please cite any paper which said that MM/PBSa protocol is better
> than GBSA. Though I got numerous examples of GBSA better than PBSA e.g.
> http://pubs.acs.org/doi/abs/10.1021/ci100275a
I've never surveyed the literature (or used end-state free energy methods
seriously in any of my research), so I have no references to share.
The Ryde group has done a lot of work analyzing the performance of the
MM/PBSA method (along with its variants, like QM/MM-GBSA, MM/3D-RISM, etc.)
with respect to both absolute binding free energies and relative binding
free energies.
Good luck,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Jul 02 2014 - 09:30:02 PDT
