Dear All,
I wander what is the role of surface charge in the MMPBSA calculation of binding free energy ? Here is a specific example: in the output file of a MMPBSA calculation, there are 3 terms being recorded in terms of Total surface charge,Reaction field energy and Cavity solvation energy corresponding to complex,receptor and ligand, respectively. But the Gsolv energy of complex (or receptor and ligand ) equals the sum of Reaction field energy plus Cavity solvation energy, it seems that the surface charge has nothing to do with the calculation . So I want to know where the surface charge is used in the MMPBSA calculation ?
Any help will be appreciated.
-Sun
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Apr 26 2013 - 01:30:03 PDT
