- Theoretical study of halogen bonds in (bio)chemical systems;
- Application of molecular dynamics simulations to relevant systems in Neuropathological Disorders;
- Simulation of the molecular recognition of anions and cations by synthetic receptors;
- Simulation of the diffusion of drug-delivery systems across cellular membrane models
- "Interaction of a calixarene derivative with a DOPC bilayer: biomolecular simulations towards chloride transport", Paulo J. Costa, Igor Marques, Vitor Felix, Biochim. Biophys. Acta Biomembr., 2014, 1838, 890-901. Link.
- "A Catenane Assembled Through a Single Charge-Assisted Halogen Bond", Lydia C. Gilday, Thomas Lang, Antonio Caballero, Paulo J. Costa, Vítor Félix, Paul D. Beer Angew. Chem. Int. Ed., 2013, 52, 4356-4360. Link.