Computational Modelling

  • Refinement and Validation of Structures from X-ray Crystallography and Nuclear Magnetic Resonance (NMR)

  • Molecular Dynamics Simulations, Quantum Mechanical and Free Energy Calculations
  • Molecular Modelling of Proteins, Lipids, Sugars, Nucleic Acids, Polymers and Organic Compounds
  • Force Fields for Chemically Diverse Molecules
  • Quantitative Structure Activity/Property/Toxicity Relationships (QSAR, QSPR, QSTR)
  • Computational Chemistry and Cheminformatics
  • Computational Biology and Bioinformatics

Drug Design & Discovery

  • Atomic Structure and Binding Thermodynamics of Ligand:Acceptor (Protein, Membrane, Carrier) Complexes
  • Computational Drug Design, Lead Optimization and Virtual Screening
  • Natural Products in Drug Design
  • In Silico Drug Metabolism & Repurposing
  • Computational Analysis for the ‘Chiral Switch’ of Racemic Drugs


  • Scientific Support for the Regulatory Affairs of Pharmaceuticals, Biologicals and Natural Products