Computational

D2M offers access to the following computational services:

  • Virtual screening
  • Cheminformatics/database
  • Structure-based design
  • De novo design
  • Homology modelling
  • Pharmacophore modelling
  • Protein-ligand docking/modelling
  • Hit identification
  • Identification of hot spots using computational alanine scanning (via MMPBSA)
  • Lead optimisation
  • Ab initio calculations
  • Molecular dynamics simulations
  • QM/MM simulations
  • Free energy calculations
  • QSAR
  • Molecular modelling training
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