Hi Andrea,
I think two 20 ns simulations of wild- and mutated protein won't *guarantee*
that your results are significant, but, of course, they can be!
MD suffers from sensitivity to initial conditions, that gets worse
with "short" simulations, as you know.
I think you have to have an idea of the relaxation time of the process you
are interested in.
One thing is to study side-chain isomerizations, another is motions
involving the protein backbone.
PCA is related to the covariance matrix of atom coordinates and can also be
used in the dihedral space.
Check the papers on the cosine content of principal components, for
instance. They can give you an idea of the "extent" of your simulation...
Regards.
Pedro.
2007/4/2, [EMAIL PROTECTED] <[EMAIL PROTECTED]>:
Hi all,
I am performing a MD study using as starting point a protein whose
structure has been determined by nmr. the md of wild type has show few
structural changes of some sidechains after 20ns. Afterfwards, using the
same starting point but mutating a PRO to LEU, I have perfomed a similar
MD. The structural behaviour of the mutate protein is a bit different
(fair enough) from the wt. However, I was wondering whether it should be
more fair perform a MD for the mutate protein using the as starting
point the equilibrated structure (after 20ns) of the wt.
Second, performing different MD on the wt and the mutate protein, how
may compare properly the results (a part of rmsd, energies, sas, hbond,
etc..)? Is it logic to perform a PCA on the energies values? Any
suggestion are welcome.
Thanks in advance
Regards
andrea
Andrea Spitaleri PhD
Dulbecco Telethon Institute
c/o DIBIT Scientific Institute
Biomolecular NMR, 1B4
Via Olgettina 58
20132 Milano (Italy)
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