AMBER Archive (2006)

Subject: AMBER: regarding PBCAL in MM-PBSA

From: Cenk Andac (cenk_andac_at_yahoo.com)
Date: Mon Oct 16 2006 - 18:11:33 CDT


Dear Amber community,

I was just wondering how one would go about interpretation of PBCAL values (in MMPBSA computations) for receptor and complex. PBCAL for my receptor has a more negative value than PBCAL for the complex. Does this mean that the complex experiences a lower dielectric lattice due to some water molecules replaced by the ligand in the binding site?

best regards,

jenk.
  

                 
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