About us
From quantum dynamics to molecular biomedicine
The story of MolBioMed is that of a theoretical chemistry group that has gradually brought its tools closer to biology and, eventually, to medicine. It was born in the Physical Chemistry Unit of the UAB around Dr. José M. Lluch and, over more than four decades, has gone from studying how nuclei move during a chemical reaction to simulating proteins and designing molecules able to control inflammation and cancer.
1979–1989
The beginnings
In its early years the group works on quantum chemistry applied to organic reactivity: potential energy surfaces and transition-state structures are computed to understand, step by step, how reactions proceed. It is a static theoretical chemistry, focused on the electronic structure of small molecules.
José M. Lluch obtains his PhD at the UAB in 1981 and joins the faculty the following year. Since then, the Physical Chemistry Unit has been the group’s home.
1990–1999
Quantum dynamics and tunnelling
With Lluch’s full professorship in 1990, the group moves beyond electronic structure and becomes a chemical dynamics group. The focus shifts to how nuclei move during a reaction and how fast it happens, using variational transition-state theory and methods that include nuclear quantum effects such as tunnelling and zero-point energy.
The systems studied are processes where these effects are decisive: proton and hydrogen transfer, gas-phase reactions and transition-metal dihydrogen complexes. Towards the end of the decade the first QM/MM calculations appear, treating a reactive region with quantum mechanics inside a much larger environment described by molecular mechanics.
2000–2009
From molecules to enzymes
QM/MM opens the door to biology. The kinetics and quantum-effect methods developed for small molecules are now applied to reactions taking place inside enzymes, surrounded by thousands of atoms. The group studies how enzymes accelerate reactions, the role of quantum tunnelling in enzymatic hydrogen transfer and the origin of isotope effects.
In parallel, computational photochemistry comes in: excited states, photoinduced proton transfer and the behaviour of chromophores inside proteins, such as that of green fluorescent protein. Lipoxygenase becomes the group’s first reference enzyme.
2010–2019
Biomolecular simulation
Biomolecular simulation takes centre stage. Classical molecular dynamics, free-energy calculations and docking are added to QM/MM, so the focus is no longer only the chemical step but also how substrates bind, how proteins move and how their structure determines which product is formed.
Research turns to enzyme engineering, rational mutant design and photoregulation: bioactive molecules that can be switched on or off with light thanks to photoswitches. The enzymes of the inflammatory cascade, such as lipoxygenases and cyclooxygenases, become the common thread.
2020–today
Molecular biomedicine
Today the group’s computational chemistry has a clearly biomedical goal: designing drugs and photodrugs against inflammation and cancer. QM/MM simulations, molecular dynamics, free-energy calculations and theoretical photochemistry are combined to propose selective inhibitors, photoactivatable molecules and fluorescent probes, and to understand how lipid mediators resolve inflammation.
José M. Lluch, emeritus professor since 2025, remains fully involved in this biomedical stage, which the group drives together with Dr. Àngels González Lafont, Dr. Miquel Moreno and a new generation of predoctoral researchers. The journey comes full circle: the quantum dynamics tools that gave birth to the group are now used to design drugs that are switched on and off with light.