Group Leader/s




The research interests of the CCB group lie at the interface between Chemistry and Biology, by means of molecular modeling and computational chemistry applied to the understanding of ligand-receptor interactions and molecular recognition processes relevant for drug design. We combine these investigations with structural studies, synthesis of compounds, and biological studies in close collaboration with international groups, within a multidisciplinary and integrative approach.

We are focused on the study of the molecular recognition processes involving Pattern Recognition Receptors (PRRs), such as Toll-like receptors (main actors in innate immunity), and lectins (carbohydrate-binding proteins with important roles in infection, inflammation, and tumor progression). Our global goal is to understand the molecular details of ligand recognition as a source of new compounds able to modulate the target behaviour with possible therapeutic applications.





Current funding

MINECO. CTQ2017-88353-R. Computational studies of innate immunity molecular mechanisms: Toll-like receptors. 2018-2021

Comunidad de Madrid. S2010/BMD-2316. Biología y fisiopatología del sistema del complemento. 2018-2021

CSIC-COV19-082 & Fondo SUPERA “BlockAce”. Multidisciplinary approach to blocking SARS-CoV-2 entry through antivirals and Decoy-ACE2 fragments. 2020-21.

PRACE COVID-19-26. Identification of inhibitors of SARS-CoV-2 S protein. 2020-21.

PRACE-ICEI. Call#4. Molecular mechanisms of innate immunity and bacterial resistance. 2021

Past funding

Red Española de Supercomputación (RES). QSB-2020-2-0017. Computational simulations of liposomes as models for the study of AMR. 2020.

MINECO. CTQ2014-57141-R. Molecular Pattern Recognition Receptors: Computational Chemistry Insights for Drug Design and Innate Immunity Modulation.

Marie Skłodowska-Curie Actions. Innovative Training Networks. H2020-MSCA-ITN-2014. “TOLLerant” Toll-Like Receptor 4 activation and function in diseases: an integrated chemical-biology approach.

MINECO. CTQ2011-22724. Molecular recognition processes of therapeutic targets involved in immunity and bacterial infection. Approaches from Computational Chemistry.

Marie Curie Initial Training Networks FP7-PEOPLE-2012-ITN 317297. “GLYCOPHARM. The Sugar Code: from (bio)chemical concept to clinics”.

COST Action BM1003. “Microbial cell Surface determinants of virulence as targets for new therapeutics in cystic fibrosis”.


More info

Currently the group does not have any open position but we are happy to help in the applications for PhD and post-doctoral fellowships.

Contact: smsantamaria @