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Interfacing the GROMOS (bio)molecular simulation software to quantum-chemical program packages.

Katharina MeierNathan SchmidWilfred F. van Gunsteren
Published in: J. Comput. Chem. (2012)
Keyphrases
  • simulation software
  • software packages
  • molecular structures
  • drug discovery
  • chemical reactions
  • molecular level
  • three dimensional
  • production system
  • expert systems
  • virtual laboratory