[gmx-users] Re: Projecting on Eigen vector
Vojtech.Spiwok at vscht.cz
Wed Apr 5 09:43:09 CEST 2006
> Hi gmxions,
> I have found out the eigen vectors computed of from a protein’s
> simulation. Now I want to project
> coordinates of entire simulation on to eigen vectors to see the
> collective , anharmonic motion of that protein.
> And doing so for wild and mutant protein, I expect to trace the reason
> for catalytic efficiency of the proteins in question between its wild
> and mutant form. Am I Techniquely sound right here? Otherwise eigen
> vectors compuations is for any other different purpose ?
> With thanks !
First, there might be some problems as the topology
of the mutant is different. I also sugest to look
at projection of mutants' dynamics on WTs' eigenvectors
as well as WTs' dynamics on mutants' eigenvectors.
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