- QM calculations, MD simulations, non-covalent interactions, halogen bonds
Paulo J. Costa
Contactos
Departamento de Química e BioquímicaSala/Gabinete 8.5.51
Ext. Principal 528551
Telefone Direto 217500196
Email pjcosta@ciencias.ulisboa.pt
Página Pessoal
Carreira Docente Universitário
Categoria Professor Auxiliar Convidado
Indicadores
ResearcherIDOrcid
Scopus
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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
- Andreia Fortuna, Paulo J. Costa, “Assessment of Halogen Off-Center Point-Charge Models Using Explicit Solvent Simulations” J. Chem. Inf. Model., 63, 23, 7464–7475 (2023) {https://doi.org/10.1021/acs.jcim.3c01561}
- Ona ŠivickytÄÂ, Paulo J. Costa, “Intrinsic Bond Strength Index as a halogen bond interaction energy predictor” Phys. Chem. Chem. Phys. 25, 17535-17546 (2023) {https://doi.org/10.1039/D2CP04786A}
- Andreia Fortuna, Paulo J. Costa, “Optimized halogen atomic radii for PBSA calculations using off-center point-charges” J. Chem. Inf. Model., 61, 3361–3375 (2021) {https://doi.org/10.1021/acs.jcim.1c00177}
- 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}