On 21/11/2010 4:01 AM, pawan raghav wrote:
Dear All,
Hope this mail will find you in good health.
I am facing a problem regarding Position restrained dynamics (PR). I
have done Molecular dynamic simulation
(for cytosolic protein) but has not performed PR. So i m little
confused if this effects the results and if yes to what extent it
effects the outcome,
Earlier, i performed PR as it is recomended but in my cases ,the
generated structure was not correct as the core residues found to be
reduced from 82%-52% and one bad contact was also observed. So i
skipped the PR Step and run MD
simultaion just after energy Minimization.
I was wondering if PR is always necessary before molecular simulation
without any exception. And if not, how can i justify this protocol
that we have performed without PR. Or where i can find the references
to justify the my protocol.
The purpose of position-restrained equilibration is to inhibit the
system from moving far from the starting configuration while it is
equilibrating. How vital this is to your intended observation will drive
whether you care much about doing it. If it does not succeed in
preserving a structure, then either the restraints were not done
correctly, or your system is intrinsically unstable.
Mark
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