[gmx-users] Umbrella sampling-protein-ligand complex
jalemkul at vt.edu
Fri Sep 28 16:30:32 CEST 2012
On 9/28/12 9:27 AM, Archana Sonawani wrote:
> 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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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