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

Justin Lemkul jalemkul at vt.edu
Fri Sep 28 16:30:32 CEST 2012

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 A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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