Computational Modelling

  • Molecular Dynamics Simulations, Quantum Mechanical and Free Energy Calculations
  • Molecular Modelling of (Bio)polymers including Proteins, Lipids, Sugars, Nucleic Acids and Organic Compounds
  • Force Fields for Chemically Diverse (Bio)Molecules
  • Cheminformatics and Bioinformatics
  • Refinement and Validation of Structures from X-ray Crystallography and Nuclear Magnetic Resonance (NMR)

Drug Design & Discovery

  • Computational validation of the tautomeric/protomeric state, chirality, conformation and orientation of bound ligand/drug molecules
  • Computational Lead Optimization and Virtual Screening
  • Machine Learning and Quantitative Structure Activity/Property/Toxicity Relationships (QSAR, QSPR, QSTR)
  • In Silico Drug Metabolism, Toxicity, Re-purposing and analysis for the ‘Chiral Switch’ of Racemic Drugs

Regulatory and Scientific Affairs

  • Pharmaceuticals, Natural Products (Neutraceuticals), Health Supplements and Software as a Medical Device (SaMD)
  • Australia (TGA), New Zealand (MedSafe), US-FDA, EU and other regulatory bodies