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Article ID: 1561 - Last Modified:

How is the Prime MMGBSA Ligand Strain Energy defined and calculated?

First, the ligand is extracted from the optimized complex and an energy calculation is run on it without minimization, to get the energy of the ligand as optimized in the binding pocket. Next, an energy minimization is run on the ligand outside of the receptor. Both calculations are being done with the ligand alone in solution. The energy difference is the ligand strain energy.

Keywords: Prime, MM-GBSA, MMGBSA

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