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