[gmx-users] Umbrella sampling-protein-ligand complex

[Justin Lemkul]

On 9/28/12 9:27 AM, Archana Sonawani wrote:
> Hi,
>
> I have performed simulations for 3 different ligands complexed with the
> same protein. I want to compare the binding energies of these different
> three complexes. Will umbrella sampling be useful in this case?
>

Several methods could be used, and umbrella sampling is certainly one of them.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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