[AMBER] Protein-Drug dissociation PMF: Is large conformational change in protein real or artifacts?

From: Catein Catherine <askamber23.hotmail.com>
Date: Fri, 8 Apr 2011 00:10:29 +0800

Dear Sir/Madam,
 
I have done a PMF for a protein-drug dissociation process.
 
Large conformation change in the protein was observed. It opens up the space for the drug to dissociate from the binding site. I tends to interprete that as a conformation change during drug dissociation process.
 
However, could the large conformational change be only artifacts of fast pulling, because the timescales required for a partial protein unfolding is not consistent with experimental dissociation rates?
 
Could you mind to comments on how to interprete the conformation change in PMF of drug-dissociation?
 
Best regards & thanks,
 
Catherine
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Received on Thu Apr 07 2011 - 09:30:03 PDT
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