Quantum mechanics/Molecular Mechanics

If we can study theoretically the biological macromolecules ab initio, is an obligation do it. To know all characteristics and details of these molecules is the basis for development of new drugs in the medium or long term.

The hybrid methods QM/MM describe the potential energy hypersurfaces of large molecular systems with the necessary accuracy to computational cost, currently, acceptable.

According to these methods, a part of the system (where the atoms involved in breaking and bond formation) is represented quantically (QM) while the rest of the system is treated classically (MM).

The Helicobacter pylori glutamate racemase and other proteins, such as lipoxygenase, several fluorescent proteins or Protein kinases are being studied in the group Chemical and biochemical reactions dynamics and mechanisms.