- QM calculations, MD simulations, non-covalent interactions, halogen bonds
Paulo Jorge Ferreira De Matos Costa
Contactos
Departamento de Química e BioquímicaSala/Gabinete 8.5.51
Ext. Principal 528551
Telefone Direto 217500196
Email pjcosta@ciencias.ulisboa.pt
Carreira Docente Universitário
Categoria Professor Auxiliar Convidado
Indicadores
ResearcherIDOrcid
Scopus
Google Scholar
Palavras Chave
Keywords
- QM calculations, MD simulations, non-covalent interactions, halogen bonds
Interesses Científicos
Theoretical study of halogen bonds in (bio)chemical systems; Study of protein:drug interactions; Theoretical study of reaction mechanisms; Using QM methods to study the electronic structure and spectroscopic properties of molecules
Scientific Interests
Theoretical study of halogen bonds in (bio)chemical systems; Study of protein:drug interactions; Theoretical study of reaction mechanisms; Using QM methods to study the electronic structure and spectroscopic properties of molecules
Publicações selecionadas
- Rafael Nunes, Diogo Vila-Viçosa, Paulo J. Costa, “Halogen Bonding: An Underestimated Player in Membrane–ligand Interactions” J. Am. Chem. Soc., 143, 11, 4253–4267 (2021) {http://dx.doi.org/10. 1021/jacs.0c12470}
- Rafael Nunes, Diogo Vila-Viçosa, and Paulo J. Costa, "Tackling Halogenated Species with PBSA: Effect of Emulating the σ-Hole", J. Chem. Theory Comput. 15, 4241–4251 (2019) {https://dx.doi.org/10.1021/acs.jctc.9b00106}
- Rafael Nunes, Diogo Vila-Viçosa, Miguel Machuqueiro, and Paulo J. Costa, "Biomolecular simulations of halogen bonds with a GROMOS force field", J. Chem. Theory Comput. 14, 5383−5392 (2018) {https://dx.doi.org/10.1021/acs.jctc.8b00278}
- Paulo J. Costa, "The halogen bond: Nature and applications", Physical Sciences Reviews, 2 (11), 20170136 (2017) {https://doi.org/10.1515/psr-2017-0136}
- Rafael Nunes, Paulo J. Costa, “Ion-Pair Halogen Bonds in 2-Halo- Functionalized Imidazolium Chloride Receptors: Substituent and Solvent Effects” Chem. Asian J. 12, 586–594 (2017) {http://dx.doi.org/10.1002/asia.201601690}