Computational biochemistry

Our simulations in this area aim at providing innovative computational methodologies for the various steps of designing pharmaceutical products. More specifically, our methods enable customers to enhance their modeling & simulation framework for the design of pharmaceutical products in two ways:

  • by simulating complex enzymatic reactions (QM/MM), which is of great importance for many projects in ADMET and for enzyme engineering in general;
  • by modeling of ligand-protein interaction at the stage of lead identification and optimization.

Examples of systems under investigation are

  • metal-activated enzymatic reactions;
  • ligand-protein interaction, such as HIV-protease inhibitors.

CBC methods

  • combined quantum mechanics/molecular mechanics (QM/MM),
  • classical molecular dynamics using quantum-refined force-fields.