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Article ID: 1635 - Last Modified: January 31, 2012

How is the "Prime MMGBSA DG bind" property calculated?

In Schrodinger Suite 2011 and earlier releases, the equation is printed in the job's main log file, below the results table. dG(1) is what is reported in the Project Table as "Prime MMGBSA DG bind", and the equation is:

dG(1) = E_complex(minimized) - ( E_ligand(minimized) + E_receptor(minimized) )

Keywords: Prime, MM-GBSA, MMGBSA, binding affinity

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