Dear Sir/Madam,
I am using PMF to study a drug dissociation pathway.
I did ~ 3ns for each window.
I found the dissociation pathways seems to be reasonable. However, the activation energy was as high as 300 kcal/mol.
Could you mind to share your experience with me on if the activation energy of as high as 300 kcal/mol seems reasonable when a conformational change in the protein receptor is needed to dissociate a drug?
If it is not an reasonable, would you kindly suggest the protential source of error of this analysis?
Best regards,
Catherine
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Received on Wed Aug 18 2010 - 22:00:03 PDT
