QM/MM Modelling - Challenges

• Methodological validation

  • establish reliability of both QM and MM schemes
  • QM/MM coupling schemes introduce additional artefacts
  • consistency of QM and MM energy expressions

• Computational demands

  • macromolecular systems, with extended conformational space
    • conformational search problems
    • entropic contributions
  • QM component means an expensive energy and gradient evaluation

• Software Complexity

  • range of forcefield types
  • wide variation in QM and MM program design
  • close integration needed for performance (e.g. HPC), but weak coupling simplifies maintenance (e.g. incorporating new versions of QM and MM packages)

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