AMBER Archive (2005)

Subject: AMBER: MM_PB/GBSA

From: Zhang Bing (nnizb_at_nus.edu.sg)
Date: Thu Sep 29 2005 - 22:13:05 CDT

Dear all:

 

I am dealing with some protein-inhibitor systems and want to calculate
the binding energy between the receptor and the drugs. However, the
difference between the IC50 values from experiments is very very small,
for instance, 0.16um for one, and 0.1um for another. So, I was wondering
whether MM_PB/GBSA is accurate enough to calculate energies for such
complexes. I am not sure about this only from literatures. So I drop it
here, any advice from you will be greatly appreciated!

 

Regards,

 

Zhang Bing

 

NUSNNI

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