Our simulations in this area aim at providing innovative computational methodologies for the various steps of designing pharmaceutical products.
Understanding biological processes at the quantum level
Current scientific investigations of biological phenomena are being pursued using either classical force fields or QM/MM approaches, which are useful tools for conformational changes and localized reactions. Nevertheless, a large number of investigations requires the use of quantum Hamiltonians for the entire biological system.
By developing highly scalable algorithms and improving the accuracy of quantum Hamiltonian (NDDO-based), we can perform a molecular dynamics step in a few seconds, regardless of system size. This allows us to explore the dynamics of biological events that occur on a time scale of nanoseconds at the entire quantum level.
Drug design
The development of several methodologies (QM or QM/MM) enable our partners to enhance their modeling & simulation framework to design pharmaceutical products in two ways:
- by simulating complex biological systems and phenomena entirely at the quantum level (large-scale QM) without introducing any bias connected with the usage of classical Hamiltonians, and
- by simulating complex enzymatic reactions (QM/MM), which is of great importance for many projects in ADMET and for enzyme engineering in general.
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.
