One area of research is aimed at determining reaction mechanisms by means of Quantum Mechanics (QM) and hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) methods. This type of study can provide valuable information on the electronic and steric factors that control the energetic and stereochemical development of a reaction and that is often difficult to obtain with experimental techniques. The results can be used to support or rule out mechanistic hypotheses, predict reactivity and design new and better reagents, catalysts or enzyme inhibitors.
The latter area of investigation focuses on the discovery and design of enzyme inhibitors as new candidate drugs, the study of the mechanisms of action of enzymes and the binding process between peptides or viruses and cell receptors. For this, we mainly use docking and molecular dynamics tools that allow us to examine the kinetics and thermodynamics of these biochemical systems and explore their evolution over time. In this case, we move on the borders between chemistry, biology and pharmacology.
In general, we are convinced that the integration between computational and experimental approaches is essential in modern chemical research, as well as the predisposition to cross frontiers among disciplines and carry out authentic multidisciplinary investigations.