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Simulations

Interactions between macromolecules and ligands, cofactors, membrane surfaces, metal ions, etc. are fundamental to biomolecular processes. Computational simulation of biomolecular systems helps in the understanding of these processes by providing a visual representation of the molecular geometries, spatial alignments, and energetics that contribute to molecular interactions.

Simulations in Discovery Studio 2.0 includes:

  • Fast and accurate protein ionization and pK estimation
  • Entropy estimation for accurate MM-PBSA / MM-GBSA scoring
  • CHARMm based methods for docking and scoring
  • Realistic, rational flexible docking
  • A complete simulation package for macromolecules
  • Industry-standard force fields