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Article ID: 1484 - Last Modified:

How are Prime MM-GBSA calculations carried out, and what solvation model is used? Is this described somewhere in the literature?

A number of calculations (energy calculations and energy minimization) are performed during an MM-GBSA job, and you can see them all if you submit a job from the command line, using the -keep and -LOCAL options:

$SCHRODINGER/prime_mmgbsa -keep -LOCAL [other optionspose-viewer file

Here are the jobs that are run:

  • Receptor alone (minimization)
  • Ligand alone (minimization)
  • Receptor-ligand complex (minimization)
  • Ligand extracted from optimized receptor-ligand complex (energy calculation)
  • Receptor extracted from optimized receptor-ligand complex (energy calculation)

All Prime energy components (Coulomb, vdW, solvent, etc) are reported in (and can be extracted from) the individual job log files.

Prime MM-GBSA uses the VSGB 2.0 solvation model. For more information, see Article 1492.

For further information, see the Prime publications on our website:

Keywords: Prime MM-GBSA MMGBSA

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