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Identification

Personal identification

Full name
Paulo Jorge Ferreira de Matos Costa

Citation names

  • Costa, Paulo J.

Author identifiers

Ciência ID
1A1B-A2B9-8D44
ORCID iD
0000-0002-0492-6666
Google Scholar ID
fYNyPJwAAAAJ
Researcher Id
B-4623-2008

Email addresses

  • pjcosta@ciencias.ulisboa.pt (Professional)

Websites

Knowledge fields

  • Exact Sciences - Chemical Sciences
Education
Degree Classification
2007/02/23
Concluded
 Química (Doutoramento)
Major in Especialidade: Química Inorgânica
Universidade de Lisboa, Portugal
"Estudos Teóricos da Reactividade de Compostos de Elementos de Transição" (THESIS/DISSERTATION)
 Louvor e distinção
2002
Concluded
 Química (Licenciatura)
Universidade de Lisboa Faculdade de Ciências, Portugal
"Theoretical Studies of the Electronic Structure of Organometallic Complexes " (THESIS/DISSERTATION)
 16 (0-20)
Affiliation

Science

Category
Host institution 		Employer
2021/11 - Current Auxiliary Researcher (Research) Universidade de Lisboa Instituto de Biossistemas e Ciências Integrativas, Portugal
Universidade de Lisboa Instituto de Biossistemas e Ciências Integrativas, Portugal
2020/05/01 - 2021/10 Auxiliary Researcher (Research) FCiênciasID Associação para a Investigação e Desenvolvimento de Ciências, Portugal
Universidade de Lisboa Instituto de Biossistemas e Ciências Integrativas, Portugal
2015/05/02 - 2020/04/30 Auxiliary Researcher (Research) Universidade de Lisboa Faculdade de Ciências, Portugal
Universidade de Lisboa Faculdade de Ciências, Portugal
2013/04/01 - 2015/03/30 Auxiliary Researcher (Research) Universidade de Aveiro Unidade de Investigação de Química Orgânica Produtos Naturais e Agroalimentares, Portugal
Universidade de Aveiro Unidade de Investigação de Química Orgânica Produtos Naturais e Agroalimentares, Portugal
2007/04/01 - 2013/03/31 Postdoc (Research) Universidade de Aveiro CICECO, Portugal
Universidade de Aveiro CICECO, Portugal
2003 - 2003 Research Trainee (Research) Université de Strasbourg, France
Université de Strasbourg, France
2001/09/01 - 2002/06/30 Research Trainee (Research) Universidade Nova de Lisboa Instituto de Tecnologia Química e Biológica, Portugal
Universidade Nova de Lisboa Instituto de Tecnologia Química e Biológica, Portugal
2002 - 2002 Research Trainee (Research) Istituto di Chimica dei Composti OrganoMetallici, Italy
Istituto di Chimica dei Composti OrganoMetallici, Italy

Teaching in Higher Education

Category
Host institution 		Employer
2022/09/01 - Current Invited Assistant Professor (University Teacher) Universidade de Lisboa Faculdade de Ciências, Portugal
Universidade de Lisboa Departamento de Química e Bioquímica, Portugal
2020/09 - 2021/09 Invited Assistant Professor (University Teacher) Universidade de Lisboa Faculdade de Ciências, Portugal
Universidade de Lisboa Departamento de Química e Bioquímica, Portugal

Others

Category
Host institution 		Employer
2003/01/01 - 2007/02/01 PhD student (Grant) Universidade de Lisboa Departamento de Química e Bioquímica, Portugal
Universidade de Lisboa Departamento de Química e Bioquímica, Portugal
Projects

Contract

Designation Funders
2022 - Current Structure-based database screening to support decision-making for endocrine disruptor identification
2021.09731.CPCA
Researcher
Universidade de Lisboa Instituto de Biossistemas e Ciências Integrativas, Portugal
 Fundação para a Ciência e a Tecnologia
2022 - Current Development of novel nucleotide and sugar diphosphate mimetics as potential antibacterial agents targeting the peptidoglycan biosynthetic pathway
EXPL/MED-QUI/1017/2021
Researcher
FCiênciasID Associação para a Investigação e Desenvolvimento de Ciências, Portugal
 Fundação para a Ciência e a Tecnologia
Ongoing
2018/06 - 2021/12 Uncovering blind spots in halogen bonding applications
PTDC/QUI-QFI/28455/2017
LISBOA-01- 0145-FEDER-028455
Principal investigator
Fundação da Faculdade de Ciências da Universidade de Lisboa, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2018 - 2020/04 Deal with PAINS: strategies to spot membrane modulators
PTDC/BIA-BFS/28419/2017
Researcher
Fundação para a Ciência e a Tecnologia
Ongoing
2018 - 2020/04 INSILNANOBIOSOL - In Silico nanobiosolutions: computational design of bioactive Metal complexes and polyoxometalates for medical applications
PTDC/QUI-QFI/29236/2017
Researcher
Fundação para a Ciência e a Tecnologia
2015/05 - 2020/04 Halogen bonds in (bio)chemical systems: a theoretical approach for ‘real world’ applications
IF/00069/2014/CP1216/CT0006
Principal investigator
Universidade de Lisboa Faculdade de Ciências, Portugal
 Fundação para a Ciência e a Tecnologia
Ongoing
2017 - 2019 Study of Metal-catalyzed C–H functionalization
FCT/CHINA-BILATERAL
Researcher
2014/01 - 2014/12 Phosphorylation-induced conformational switch of the amyloid precursor protein intracellular domain: a new approach using molecular dynamics simulations
Provided by PTCRIS: 133845
133845
EXPL/QEQ-COM/0821/2013
Principal investigator
Universidade de Aveiro Unidade de Investigação de Química Orgânica Produtos Naturais e Agroalimentares, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2010/06 - 2013/12 Development of azacalix(hetero)arene transporters for mediated anionic flux across membranes: a novel approach for studying ionic passive diffusion
101022
Provided by PTCRIS: 101022
PTDC/QUI-QUI/101022/2008
Researcher
Fundação para a Ciência e a Tecnologia
Concluded
2008/01 - 2011/12 Molecular design of novel aza-bridged calixarene receptors for medicinal chemistry: encapsulation of lanthanide ions and chiral resolution of drugs.
Provided by PTCRIS: 68582
68582
PTDC/QUI/68582/2006
Researcher
Fundação para a Ciência e a Tecnologia
2009 - 2010 Self-assembled Redox and Photochemically Active Metallomacrocycles as Molecular Devices.
Programa Luso-Britânico de Investigação Conjunta
Researcher
Concluded
2007/01 - 2009/12 Modelling the reactivity of transition metal complexes
Provided by PTCRIS: 58925
58925
POCI/QUI/58925/2004
Researcher
Fundação da Faculdade de Ciências da Universidade de Lisboa, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2006 - 2007 Photochemical and photophysical properties of organometallic compounds involved in molecular devices
Bilateral Program PESSOA
Researcher
Concluded
2005 - 2006 Reaction mechanisms catalyzed by organometallic complexes with industrial relevance
Acção nº A-3/05
Researcher
Concluded
2005 - 2006 Computational study of the hydrogen activation by transition metal complexes
Program GRICES/CNR
Researcher
2003 - 2004 Excited State Dynamics in Polymetallic Clusters
GRICES/CNRS
Researcher
Concluded
2002 - 2003 Acções Integradas Luso-Espanholas Acção E-16/01
Acção E-16/01
Researcher
Concluded
Outputs

Publications

Book chapter
  1. Costa, Paulo J.. "Transmembrane Anion Transport Mediated by Halogen Bonds: Using Off-Center Charges". In Computational Design of Membrane Proteins, 273-284. Springer US, 2021.
    10.1007/978-1-0716-1468-6_16
  2. Costa, Paulo J.. "3. The Halogen bond: Nature and Applications". In Chemical Synergies, 81-106. Germany: De Gruyter, 2018.
    10.1515/9783110482065-003
  3. Costa, Paulo J.; Nunes, Rafael. "Advances in the Computational Modeling of Halogen Bonds in Biochemical Systems". In Frontiers in Computational Chemistry: Volume 4, 144-183. BENTHAM SCIENCE PUBLISHERS, 2018.
    Published • 10.2174/9781681084411118040006
  4. Calhorda, M.J.; Costa, P.J.. "Weak Hydrogen Bonding". In Comprehensive Inorganic Chemistry II, 341-357. Oxford, United Kingdom: Elsevier, 2013.
    Published • 10.1016/B978-0-08-097774-4.00912-8
Conference abstract
  1. Paulo J. Costa; D. Vila-Vicosa; Rafael Nunes. "Tackling halogenated species in biomolecular systems with force field methods: MD sampling and PBSA solvation energies". Paper presented in JOINT 12th EBSA congress and 10th ICBP – IUPAP congress, Madrid, 2019.
    Published • https://doi.org/10.1007/s00249-019-01373-4
  2. Rafael Nunes; Diogo Vila-Viçosa; Miguel Machuqueiro; Paulo J. Costa. "Improved modeling of halogen-protein interactions in biomolecular simulations using a GROMOS force field". Paper presented in JOINT 12th EBSA congress 10th ICBP – IUPAP congress, Madrid, 2019.
    Published
  3. Costa, Paulo J.. "Folding of cyclic peptides stabilized by halogen bonds". Paper presented in JOINT 12th EBSA congress 10th ICBP – IUPAP congress, Madrid, 2019.
    Published
Conference paper
  1. Costa, Paulo J.; Bernardo Henriques. "Targeting acetylcholinesterase with halogenated ligands: finding halogen bonding hotspots". Paper presented in Meeting of Young Researchers in Structural Computational Biology, 2019.
    10.3390/mol2net-05-06777
  2. Rafael Nunes; Nuno M. Xavier; Paulo J. Costa. "In silico design of halogenated carbohydrate mimetics as potential halogen-bonding ligands". Paper presented in Young Researchers in Structural Computational Biology (EJIBCE2018), 2018.
    10.3390/mol2net-04-06125
  3. Rafael Nunes; Paulo J. Costa; Diogo Vila-Viçosa; Miguel Machuqueiro. "T4 Lysozyme/Halobenzene: A Test System for Modeling Biomolecular Halogen Bonds". Paper presented in Young Researchers in Structural Computational Biology (EJIBCE2017), 2017.
    10.3390/mol2net-03-05075
Journal article
  1. Franco Machado, João; Cordeiro, Sandra; Duarte, Joana N.; Costa, Paulo J.; Mendes, Paulo J.; Garcia, Maria Helena; Baptista, Pedro V.; Fernandes, Alexandra R.; Morais, Tânia S.. "Exploiting Co(III)-Cyclopentadienyl Complexes To Develop Anticancer Agents". Inorganic Chemistry 63 13 (2024): 5783-5804. http://dx.doi.org/10.1021/acs.inorgchem.3c03696.
    Published • 10.1021/acs.inorgchem.3c03696
  2. Veiros, Luis F.; Costa, Paulo J.; Martins, Frederico F.; Pi, Chao; Cui, Xiuling; Calhorda, Maria José. "The Challenging Reaction of Cyclopropenones with Benzamide Catalyzed by Rh(III): A Computational Study". Organometallics 43 6 (2024): 653-664. http://dx.doi.org/10.1021/acs.organomet.3c00499.
    Published • 10.1021/acs.organomet.3c00499
  3. Fortuna, Andreia; Suzano, Pedro M. S.; Machuqueiro, Miguel; Costa, Paulo J.. "Influence of Iodine Merz–Singh–Kollman Radius on the Calculated Charges and Hydration Free Energies of Iodinated Molecules". Journal of Computational Biophysics and Chemistry (2024): 1-11. http://dx.doi.org/10.1142/s2737416523500722.
    In press • 10.1142/s2737416523500722
  4. Teixeira, Ricardo G.; Stefanelli, Alessia; Pilon, Adhan; Warmers, Rebecca; Fontrodona, Xavier; Romero, Isabel; Costa, Paulo J.; et al. "Paraptotic Cell Death as an Unprecedented Mode of Action Observed for New Bipyridine-Silver(I) Compounds Bearing Phosphane Coligands". Journal of Medicinal Chemistry (2024): http://dx.doi.org/10.1021/acs.jmedchem.3c01036.
    In press • 10.1021/acs.jmedchem.3c01036
  5. Fortuna, Andreia; Costa, Paulo J.. "Assessment of Halogen Off-Center Point-Charge Models Using Explicit Solvent Simulations". Journal of Chemical Information and Modeling 63 23 (2023): 7464-7475. http://dx.doi.org/10.1021/acs.jcim.3c01561.
    Published • 10.1021/acs.jcim.3c01561
  6. Šivickyte, Ona; Costa, Paulo J.. "Intrinsic bond strength index as a halogen bond interaction energy predictor". Physical Chemistry Chemical Physics 25 26 (2023): 17535-17546. http://dx.doi.org/10.1039/d2cp04786a.
    Published • 10.1039/d2cp04786a
  7. Realista, Sara; Costa, Paulo J.; Maia, Luisa B.; Calhorda, Maria José; Martinho, Paulo N.. "Mechanistic insights into the electrochemical reduction of CO2 to CO on Ni(salphen) complexes". Inorganic Chemistry Frontiers 10 14 (2023): 4175-4189. http://dx.doi.org/10.1039/d3qi00424d.
    Published • 10.1039/d3qi00424d
  8. Costa, Paulo J.; Martins, Frederico F.; Pi, Chao; Cui, Xiuling; Calhorda, Maria José. "C–H functionalization of quinoline N-oxides catalyzed by Pd(ii) complexes: a computational study". Physical Chemistry Chemical Physics 25 34 (2023): 22755-22767. http://dx.doi.org/10.1039/d3cp02445h.
    Published • 10.1039/d3cp02445h
  9. Gomes, André M.M.; Costa, Paulo J.; Machuqueiro, Miguel. "Recent advances on molecular dynamics-based techniques to address drug membrane permeability with atomistic detail". BBA Advances 4 (2023): 100099. http://dx.doi.org/10.1016/j.bbadva.2023.100099.
    Published • 10.1016/j.bbadva.2023.100099
  10. Fortuna, Andreia; Gonçalves-Pereira, Rita; Costa, Paulo J.; Jorda, Radek; Vojácková, Veronika; Gonzalez, Gabriel; Heise, Niels V.; et al. "Synthesis and Exploitation of the Biological Profile of Novel Guanidino Xylofuranose Derivatives". ChemMedChem 17 14 (2022): e202200180. http://dx.doi.org/10.1002/cmdc.202200180.
    Published • 10.1002/cmdc.202200180
  11. Máximo, Patrícia; Colaço, Miriam; Pauleta, Sofia R.; Costa, Paulo J.; Pischel, Uwe; Parola, A. Jorge; Basílio, Nuno. "Photomodulation of ultrastable host–guest complexes in water and their application in light-controlled steroid release". Organic Chemistry Frontiers 9 (2022): 4238-4249. http://dx.doi.org/10.1039/d2qo00423b.
    Published • 10.1039/d2qo00423b
  12. Fortuna, Andreia; Costa, Paulo J.. "Optimized Halogen Atomic Radii for PBSA Calculations Using Off-Center Point Charges". Journal of Chemical Information and Modeling 61 7 (2021): 3361-3375. http://dx.doi.org/10.1021/acs.jcim.1c00177.
    10.1021/acs.jcim.1c00177
  13. Santos, Filipa C.; Costa, Paulo J.; Garcia, M. Helena; Morais, Tânia S.. "Binding of RuCp complexes with human apo-transferrin: fluorescence spectroscopy and molecular docking methods". BioMetals 34 5 (2021): 1029-1042. http://dx.doi.org/10.1007/s10534-021-00325-w.
    10.1007/s10534-021-00325-w
  14. Nunes, Rafael Santana; Vila-Viçosa, Diogo; Costa, Paulo J.. "Halogen Bonding: An Underestimated Player in Membrane–Ligand Interactions". Journal of the American Chemical Society 143 11 (2021): 4253-4267. http://dx.doi.org/10.1021/jacs.0c12470.
    10.1021/jacs.0c12470
  15. Brown, Ryan K.; Hooper, Thomas N.; Rekhroukh, Feriel; White, Andrew J. P.; Costa, Paulo J.; Crimmin, Mark R.. "Alumination of aryl methyl ethers: switching between sp2 and sp3 C–O bond functionalisation with Pd-catalysis". Chemical Communications 57 88 (2021): 11673-11676. http://dx.doi.org/10.1039/d1cc05408b.
    10.1039/d1cc05408b
  16. Andreia Fortuna; Paulo J. Costa; M. Fátima M. Piedade; M. Conceição Oliveira; Nuno M. Xavier. "Synthesis of Triazole-Containing Furanosyl Nucleoside Analogues and Their Phosphate, Phosphoramidate or Phoshonate Derivatives as Potential Sugar Diphosphate or Nucleotide Mimetics". ChemPlusChem 85 8 (2020): 1676-1691. https://doi.org/10.1002/cplu.202000424.
    10.1002/cplu.202000424
  17. Pilon, Adhan; Brás, Ana Rita; Côrte-Real, Leonor; Avecilla, Fernando; Costa, Paulo J.; Preto, Ana; Garcia, M. Helena; Valente, Andreia. "A New Family of Iron(II)-Cyclopentadienyl Compounds Shows Strong Activity against Colorectal and Triple Negative Breast Cancer Cells". Molecules 25 7 (2020): 1592. http://dx.doi.org/10.3390/molecules25071592.
    Open access • 10.3390/molecules25071592
  18. Thomas N. Hooper; Ryan K. Brown; Feriel Rekhroukh; Martí Garçon; Andrew J. P. White; Paulo J. Costa; Mark R. Crimmin; et al. "Catalyst control of selectivity in the C–O bond alumination of biomass derived furans". Chemical Science 11 30 (2020): 7850-7857. https://doi.org/10.1039/D0SC01918F.
    10.1039/D0SC01918F
  19. Nunes, Rafael; Vila-Viçosa, Diogo; Costa, Paulo J.. "Tackling Halogenated Species with PBSA: Effect of Emulating the s-Hole". Journal of Chemical Theory and Computation 15 7 (2019): 4241-4251. http://dx.doi.org/10.1021/acs.jctc.9b00106.
    10.1021/acs.jctc.9b00106
  20. Costa, Paulo J.; Nunes, Rafael; Vila-Viçosa, Diogo. "Halogen bonding in halocarbon-protein complexes and computational tools for rational drug design". Expert Opinion on Drug Discovery 14 8 (2019): 805-820. http://dx.doi.org/10.1080/17460441.2019.1619692.
    10.1080/17460441.2019.1619692
  21. Ana I. Vicente; Xinwey Wu; Yannick Ortin; Liliana P. Ferreira; Maria de Deus Carvalho; Sara Realista; Andrew Barker; et al. "Directing self-assembly in solution towards improved cooperativity in Fe(iii) complexes with amphiphilic tridentate ligands". Dalton Transactions 48 13 (2019): 4239-4247. https://doi.org/10.1039/C9DT00032A.
    10.1039/C9DT00032A
  22. Nunes, Rafael; Vila-Viçosa, Diogo; Machuqueiro, Miguel; Costa, Paulo J.. "Biomolecular Simulations of Halogen Bonds with a GROMOS Force Field". Journal of Chemical Theory and Computation 14 10 (2018): 5383-5392. http://dx.doi.org/10.1021/acs.jctc.8b00278.
    10.1021/acs.jctc.8b00278
  23. Hartl, František; Bakker, Maarten J.; Santos, Vanessa F.; Costa, Paulo J.; Calhorda, Maria José. "Accurate Description of Low-Lying Excited States in a Series of Photoreactive Clusters [Os3(CO)10(a-diimine)] by DFT Calculations". Inorganic Chemistry 57 18 (2018): 11704-11716. http://dx.doi.org/10.1021/acs.inorgchem.8b01847.
    10.1021/acs.inorgchem.8b01847
  24. Gonçalves-Pereira, Rita; Pereira, Margarida P.; Serra, Sofia G.; Loesche, Anne; Csuk, René; Silvestre, Samuel; Costa, Paulo J.; Oliveira, M. Conceição; Xavier, Nuno M.. "Furanosyl Nucleoside Analogues Embodying Triazole or Theobromine Units as Potential Lead Molecules for Alzheimer's Disease". European Journal of Organic Chemistry 2018 20-21 (2018): 2667-2681. http://dx.doi.org/10.1002/ejoc.201800245.
    10.1002/ejoc.201800245
  25. Cabrita, Ivânia R.; Florindo, Pedro R.; Costa, Paulo J.; Oliveira, M. Conceição; Fernandes, Ana C.. "Hydrophosphonylation of aldehydes catalyzed by cyclopentadienyl ruthenium(II) complexes". Molecular Catalysis 450 (2018): 77-86. http://dx.doi.org/10.1016/j.mcat.2018.03.001.
    10.1016/j.mcat.2018.03.001
  26. Costa, Paulo J.. "The halogen bond: Nature and applications". Physical Sciences Reviews 2 11 (2017): 20170136. http://dx.doi.org/10.1515/psr-2017-0136.
    10.1515/psr-2017-0136
  27. Calhorda, Maria José; Costa, Paulo J.. "Structure, bonding and reactivity of seven-coordinate allylic Mo(II) and W(II) complexes". Coordination Chemistry Reviews 344 (2017): 83-100. http://dx.doi.org/10.1016/j.ccr.2016.12.010.
    10.1016/j.ccr.2016.12.010
  28. Pedro R. Florindo; Paulo J. Costa; M. F. M. Piedade; M. Paula Robalo. "pH-Switchability and Second-Order Nonlinear Optical Properties of Monocyclopentadienylruthenium(II)/iron(II) Tetrazoles/Tetrazolates: Synthesis, Characterization, and Time-Dependent Density Functional Theory Calculations". Inorganic Chemistry 56 12 (2017): 6849-6863. https://doi.org/10.1021%2Facs.inorgchem.7b00138.
    10.1021/acs.inorgchem.7b00138
  29. Lopes, João; Alves, David; Morais, Tânia S.; Costa, Paulo J.; Piedade, M. Fátima M.; Marques, Fernanda; Villa de Brito, Maria J.; Helena Garcia, M.. "New copper(I) and heteronuclear copper(I)–ruthenium(II) complexes: Synthesis, structural characterization and cytotoxicity". Journal of Inorganic Biochemistry 169 (2017): 68-78. http://dx.doi.org/10.1016/j.jinorgbio.2017.01.007.
    10.1016/j.jinorgbio.2017.01.007
  30. Nunes, Rafael; Costa, Paulo J.. "Ion-Pair Halogen Bonds in 2-Halo-Functionalized Imidazolium Chloride Receptors: Substituent and Solvent Effects". Chemistry - An Asian Journal 12 5 (2017): 586-594. http://dx.doi.org/10.1002/asia.201601690.
    Published • 10.1002/asia.201601690
  31. Batista, Daniela; Schwarz, Stefan; Loesche, Anne; Csuk, René; Costa, Paulo J.; Oliveira, M. Conceição; Xavier, Nuno M.. "Synthesis of glucopyranos-6'-yl purine and pyrimidine isonucleosides as potential cholinesterase inhibitors. Access to pyrimidine-linked pseudodisaccharides through Mitsunobu reaction". Pure and Applied Chemistry 88 4 (2016): 363-379. http://dx.doi.org/10.1515/pac-2016-0102.
    Published • 10.1515/pac-2016-0102
  32. Pedro R. Florindo; Diane M. Pereira; Pedro M. Borralho; Paulo J. Costa; M. F. M. Piedade; Cecília M. P. Rodrigues; Ana C. Fernandes. "New [(¿5-C5H5)Ru(N–N)(PPh3)][PF6] compounds: colon anticancer activity and GLUT-mediated cellular uptake of carbohydrate-appended complexes". Dalton Trans. 45 30 (2016): 11926-11930. https://doi.org/10.1039%2Fc6dt01571a.
    10.1039/c6dt01571a
  33. Ahmed Zubi; Ashley Wragg; Simon Turega; Harry Adams; Paulo J. Costa; Vítor Félix; Jim A. Thomas. "Correction: Modulating the electron-transfer properties of a mixed-valence system through host–guest chemistry". Chemical Science 6 7 (2015): 4373-4374. https://doi.org/10.1039%2Fc5sc90026c.
    10.1039/c5sc90026c
  34. Ahmed Zubi; Ashley Wragg; Simon Turega; Harry Adams; Paulo J. Costa; Vítor Félix; Jim A. Thomas. "Modulating the electron-transfer properties of a mixed-valence system through host–guest chemistry". Chemical Science 6 2 (2015): 1334-1340. https://doi.org/10.1039%2Fc4sc02799j.
    10.1039/c4sc02799j
  35. Baratta, Walter; Baldino, Salvatore; Calhorda, Maria José; Costa, Paulo J.; Esposito, Gennaro; Herdtweck, Eberhardt; Magnolia, Santo; et al. "CNN Pincer Ruthenium Catalysts for Hydrogenation and Transfer Hydrogenation of Ketones: Experimental and Computational Studies". Chemistry – A European Journal 20 42 (2014): 13603-13617. http://dx.doi.org/10.1002/chem.201402229.
    10.1002/chem.201402229
  36. Costa, Paulo J.; Marques, Igor; Félix, Vítor. "Interaction of a calix[4]arene derivative with a DOPC bilayer: Biomolecular simulations towards chloride transport". Biochimica et Biophysica Acta (BBA) - Biomembranes 1838 3 (2014): 890-901. http://dx.doi.org/10.1016/j.bbamem.2013.11.021.
    10.1016/j.bbamem.2013.11.021
  37. Marques, Igor; Colaço, Ana R.; Costa, Paulo J.; Busschaert, Nathalie; Gale, Philip A.; Félix, Vítor. "Tris–thiourea tripodal-based molecules as chloride transmembrane transporters: insights from molecular dynamics simulations". Soft Matter 10 20 (2014): 3608. http://dx.doi.org/10.1039/c3sm52140k.
    10.1039/c3sm52140k
  38. White, Nicholas G.; Costa, Paulo J.; Carvalho, Sílvia; Félix, Vítor; Beer, Paul D.. "Increased Halide Recognition Strength by Enhanced Intercomponent Preorganisation in Triazolium Containing [2]Rotaxanes". Chemistry - A European Journal 19 52 (2013): 17751-17765. http://dx.doi.org/10.1002/chem.201303122.
    10.1002/chem.201303122
  39. Wilson, Tom; Costa, Paulo J.; Félix, Vítor; Williamson, Mike P.; Thomas, Jim A.. "Structural Studies on Dinuclear Ruthenium(II) Complexes That Bind Diastereoselectively to an Antiparallel Folded Human Telomere Sequence". Journal of Medicinal Chemistry 56 21 (2013): 8674-8683. http://dx.doi.org/10.1021/jm401119b.
    10.1021/jm401119b
  40. Cunha, Bárbara M.P.; Trindade, Inês N.; Couto, Narciso A.S.; Costa, P.J.; Rodrigues, P.; Barros, M.T.; Costa, M.L.; et al. "Gas-phase interaction between nickel (II) and nitrobenzyl azides: An ESI-MSn study". International Journal of Mass Spectrometry 351 (2013): 27-36. http://dx.doi.org/10.1016/j.ijms.2013.05.012.
    10.1016/j.ijms.2013.05.012
  41. Gilday, Lydia C.; Lang, Thomas; Caballero, Antonio; Costa, Paulo J.; Félix, Vítor; Beer, Paul D.. "A Catenane Assembled through a Single Charge-Assisted Halogen Bond". Angewandte Chemie International Edition 52 16 (2013): 4356-4360. http://dx.doi.org/10.1002/anie.201300464.
    10.1002/anie.201300464
  42. Moore, Stephen J.; Haynes, Cally J. E.; González, Jorge; Sutton, Jennifer L.; Brooks, Simon J.; Light, Mark E.; Herniman, Julie; et al. "Chloride, carboxylate and carbonate transport by ortho-phenylenediamine-based bisureas". Chem. Sci. 4 1 (2013): 103-117. http://dx.doi.org/10.1039/c2sc21112b.
    10.1039/c2sc21112b
  43. Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.; et al. "Towards predictable transmembrane transport: QSAR analysis of anion binding and transport". Chemical Science 4 8 (2013): 3036. http://dx.doi.org/10.1039/c3sc51023a.
    10.1039/c3sc51023a
  44. Henriques, João; Costa, Paulo J.; Calhorda, Maria José; Machuqueiro, Miguel. "Charge Parametrization of the DvH-c3 Heme Group: Validation Using Constant-(pH,E) Molecular Dynamics Simulations". The Journal of Physical Chemistry B 117 1 (2012): 70-82. http://dx.doi.org/10.1021/jp3082134.
    10.1021/jp3082134
  45. Ingram, James D.; Costa, Paulo J.; Adams, Harry; Ward, Michael D.; Félix, Vítor; Thomas, Jim A.. "Ruthenium(II) Thiacrown Complexes Incorporating Noninnocent Redox Active Ligands: Synthesis, Electrochemical Properties, and Theoretical Studies". Inorganic Chemistry 51 20 (2012): 10483-10494. http://dx.doi.org/10.1021/ic200814k.
    10.1021/ic200814k
  46. Zapata, Fabiola; Caballero, Antonio; White, Nicholas G.; Claridge, Tim D. W.; Costa, Paulo J.; Félix, Vi´tor; Beer, Paul D.. "Fluorescent Charge-Assisted Halogen-Bonding Macrocyclic Halo-Imidazolium Receptors for Anion Recognition and Sensing in Aqueous Media". Journal of the American Chemical Society 134 28 (2012): 11533-11541. http://dx.doi.org/10.1021/ja302213r.
    10.1021/ja302213r
  47. Caballero, Antonio; Zapata, Fabiola; White, Nicholas G.; Costa, Paulo J.; Félix, Vítor; Beer, Paul D.. "A Halogen-Bonding Catenane for Anion Recognition and Sensing". Angewandte Chemie International Edition 51 8 (2012): 1876-1880. http://dx.doi.org/10.1002/anie.201108404.
    10.1002/anie.201108404
  48. Jose Calhorda, Maria; Jorge Costa, Paulo. "Unveiling the Mechanisms of Catalytic Oxidation Reactions Mediated by Oxo-Molybdenum Complexes: A Computational Overview". Current Organic Chemistry 16 1 (2012): 65-72. http://dx.doi.org/10.2174/138527212798993095.
    10.2174/138527212798993095
  49. Haynes, Cally J. E.; Moore, Stephen J.; Hiscock, Jennifer R.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Gale, Philip A.. "Tunable transmembrane chloride transport by bis-indolylureas". Chemical Science 3 5 (2012): 1436. http://dx.doi.org/10.1039/c2sc20041d.
    10.1039/c2sc20041d
  50. Spence, Graeme T.; Serpell, Christopher J.; Sardinha, João; Costa, Paulo J.; Félix, Vítor; Beer, Paul D.. "Investigating the Imidazolium-Anion Interaction through the Anion-Templated Construction of Interpenetrated and Interlocked Assemblies". Chemistry - A European Journal 17 46 (2011): 12955-12966. http://dx.doi.org/10.1002/chem.201102005.
    10.1002/chem.201102005
  51. Calhorda, Maria José; Costa, Paulo J.; Kirchner, Karl A.. "Benzene and heterocyclic rings formation in cycloaddition reactions catalyzed by RuCp derivatives: DFT studies". Inorganica Chimica Acta 374 1 (2011): 24-35. http://dx.doi.org/10.1016/j.ica.2011.03.062.
    10.1016/j.ica.2011.03.062
  52. Evans, Nicholas H.; Allinson, Emma S. H.; Lankshear, Michael D.; Ng, Ka-Yuen; Cowley, Andrew R.; Serpell, Christopher J.; Santos, Sérgio M.; et al. "Anion templated assembly of [2]catenanes capable of chloride anion recognition in aqueous solvent media". RSC Advances 1 6 (2011): 995. http://dx.doi.org/10.1039/c1ra00394a.
    10.1039/c1ra00394a
  53. Hancock, Laura M.; Gilday, Lydia C.; Carvalho, Sílvia; Costa, Paulo J.; Félix, Vítor; Serpell, Christopher J.; Kilah, Nathan L.; Beer, Paul D.. "Rotaxanes Capable of Recognising Chloride in Aqueous Media". Chemistry - A European Journal 16 44 (2010): 13082-13094. http://dx.doi.org/10.1002/chem.201002076.
    10.1002/chem.201002076
  54. Santos, Se´rgio M.; Costa, Paulo J.; Lankshear, Michael D.; Beer, Paul D.; Fe´lix, Vi´tor. "Molecular Dynamics Study of a Heteroditopic-Calix[4]diquinone-Assisted Transfer of KCl and Dopamine Through a Water-Chloroform Liquid-Liquid Interface". The Journal of Physical Chemistry B 114 34 (2010): 11173-11180. http://dx.doi.org/10.1021/jp100724e.
    10.1021/jp100724e
  55. Serpell, Christopher J.; Kilah, Nathan L.; Costa, Paulo J.; Félix, Vítor; Beer, Paul D.. "Halogen Bond Anion Templated Assembly of an Imidazolium Pseudorotaxane". Angewandte Chemie International Edition 49 31 (2010): 5322-5326. http://dx.doi.org/10.1002/anie.201001729.
    10.1002/anie.201001729
  56. Cui, Xiuling; Delgado, Rita; Costa, Judite; Drew, Michael G.B.; Costa, Paulo J.; Félix, Vítor. "Rigid ferrocenophane and its metal complexes with transition and alkaline-earth metal ions". Polyhedron 29 6 (2010): 1697-1705. http://dx.doi.org/10.1016/j.poly.2010.02.015.
    10.1016/j.poly.2010.02.015
  57. Costa, Paulo J.; Calhorda, Maria Jose´; Ku¨hn, Fritz E.. "Olefin Epoxidation Catalyzed by n5-Cyclopentadienyl Molybdenum Compounds: A Computational Study". Organometallics 29 2 (2010): 303-311. http://dx.doi.org/10.1021/om9002522.
    10.1021/om9002522
  58. Lourenço, Leandro M. O.; Tomé, João P. C.; Domingues, Maria R. M.; Domingues, Pedro; Costa, Paulo J.; Félix, Vítor; Neves, Maria G. P. M. S.; Cavaleiro, José A. S.. "Synthesis and differentiation of a- and ß-glycoporphyrin stereoisomers by electrospray tandem mass spectrometry". Rapid Communications in Mass Spectrometry 23 21 (2009): 3478-3483. http://dx.doi.org/10.1002/rcm.4262.
    10.1002/rcm.4262
  59. de Noronha, Rita G.; Costa, Paulo Jorge; Roma~o, Carlos C.; Calhorda, Maria Jose´; Fernandes, Ana C.. "MoO2Cl2as a Novel Catalyst for C-P Bond Formation and for Hydrophosphonylation of Aldehydes". Organometallics 28 21 (2009): 6206-6212. http://dx.doi.org/10.1021/om9005627.
    10.1021/om9005627
  60. Novak, Andrew; Calhorda, Maria José; Costa, Paulo Jorge; Woodward, Simon. "Mapping the Mechanism of Nickel-Ferrophite Catalysed Methylation of Baylis-Hillman-Derived SN2' Electrophiles". European Journal of Organic Chemistry 2009 6 (2009): 898-903. http://dx.doi.org/10.1002/ejoc.200801029.
    10.1002/ejoc.200801029
  61. Li, Yitong; Mullen, Kathleen M.; Claridge, Tim D. W.; Costa, Paulo J.; Felix, Vitor; Beer, Paul D.. "Sulfate anion templated synthesis of a triply interlocked capsule". Chemical Communications 46 (2009): 7134. http://dx.doi.org/10.1039/b915548a.
    10.1039/b915548a
  62. José Calhorda, Maria; Jorge Costa, Paulo. "Expanding the role of oxo-molybdenum(vi) catalysts: a DFT interpretation of X–H activation leading to reduction or oxidation". Dalton Transactions 39 (2009): 8155. http://dx.doi.org/10.1039/b910207h.
    10.1039/b910207h
  63. Adams, Harry; Costa, Paulo J.; Newell, Mike; Vickers, Steven J.; Ward, Michael D.; Fe´lix, Vi´tor; Thomas, Jim A.. "Mixed Valence Creutz-Taube Ion Analogues Incorporating Thiacrowns: Synthesis, Structure, Physical Properties, and Computational Studies". Inorganic Chemistry 47 24 (2008): 11633-11643. http://dx.doi.org/10.1021/ic801193r.
    10.1021/ic801193r
  64. Madeira, Paulo J. Amorim; Costa, Paulo Jorge; Fernandez, Maria Tereza; Simões, José A. Martinho; Leal, João Paulo. "Determination of gas-phase acidities of dimethylphenols: Combined experimental and theoretical study". Journal of the American Society for Mass Spectrometry 19 11 (2008): 1590-1599. http://dx.doi.org/10.1016/j.jasms.2008.06.026.
    10.1016/j.jasms.2008.06.026
  65. Filipuzzi, Serena; Pregosin, Paul S.; Calhorda, Maria Jose´; Costa, Paulo J.. "Weak n2-Olefin Bonding in Palladium and Platinum Allyl Cationic Complexes Containing Chiral Monodentate Ligands with a-Phenyl Methyl Amine Side Chains". Organometallics 27 13 (2008): 2949-2958. http://dx.doi.org/10.1021/om8000636.
    10.1021/om8000636
  66. Chong, Daesung; Laws, Derek R.; Nafady, Ayman; Costa, Paulo Jorge; Rheingold, Arnold L.; Calhorda, Maria José; Geiger, William E.. "[Re(n5-C5H5)(CO)3]+Family of 17-Electron Compounds:  Monomer/Dimer Equilibria and Other Reactions". Journal of the American Chemical Society 130 8 (2008): 2692-2703. http://dx.doi.org/10.1021/ja710513n.
    10.1021/ja710513n
  67. Costa, Paulo Jorge; Calhorda, Maria José; Villaume, Sébastien; Daniel, Chantal. "Photoinduced bond cleavage in CH3ReO3: excited state dynamics". New Journal of Chemistry 32 11 (2008): 1904. http://dx.doi.org/10.1039/b800585k.
    10.1039/b800585k
  68. Reis, Patrícia M.; Costa, Paulo Jorge; Romão, Carlos C.; Fernandes, José A.; Calhorda, Maria José; Royo, Beatriz. "Hydrogen activation by high-valent oxo-molybdenum(vi) and -rhenium(vii) and -(v) compounds". Dalton Transactions 13 (2008): 1727. http://dx.doi.org/10.1039/b719375k.
    10.1039/b719375k
  69. Costa, Paulo Jorge; Romão, Carlos C.; Fernandes, Ana C.; Royo, Beatriz; Reis, Patrícia M.; Calhorda, Maria José. "Catalyzing Aldehyde Hydrosilylation with a Molybdenum(VI) Complex: A Density Functional Theory Study". Chemistry - A European Journal 13 14 (2007): 3934-3941. http://dx.doi.org/10.1002/chem.200601699.
    10.1002/chem.200601699
  70. Costa, Paulo J.; Calhorda, Maria José; Pregosin, Paul S.. "Remote Metal-Arene p Bonding in Organometallic Complexes: a DFT Study". Collection of Czechoslovak Chemical Communications 72 5-6 (2007): 703-714. http://dx.doi.org/10.1135/cccc20070703.
    10.1135/cccc20070703
  71. Nafady, Ayman; Costa, Paulo Jorge; Calhorda, Maria José; Geiger, William E.. "Electrochemical Oxidation of CoCp(CO)2:  Radical-Substrate Reaction of a 17 e-/18 e-Pair and Production of a Unique Dimer Radical". Journal of the American Chemical Society 128 51 (2006): 16587-16599. http://dx.doi.org/10.1021/ja0653775.
    10.1021/ja0653775
  72. Costa, Paulo Jorge; Calhorda, Maria José; Bossert, Julien; Daniel, Chantal; Romão, Carlos C.. "Photochemistry of Methyltrioxorhenium Revisited:  A DFT/TD-DFT and CASSCF/MS-CASPT2 Theoretical Study". Organometallics 25 22 (2006): 5235-5241. http://dx.doi.org/10.1021/om0603868.
    10.1021/om0603868
  73. Martinho, Paulo N.; Quintal, Susana; Costa, Paulo J.; Losi, Serena; Félix, Vitor; Gimeno, M. Concepción; Laguna, Antonio; et al. "New Polynuclear Mo–Fe Complexes with Ferrocenylamidobenzimidazole Ligands". European Journal of Inorganic Chemistry 2006 20 (2006): 4096-4103. http://dx.doi.org/10.1002/ejic.200600296.
    10.1002/ejic.200600296
  74. José Calhorda, Maria; Costa, Paulo J.; Martinho, Paulo N.; Concepción Gimeno, M.; Laguna, Antonio; Quintal, Susana; Dolores Villacampa, M.. "Synthesis and ligand properties towards gold and silver of the ferrocenylamidobenzimidazole ligand". Journal of Organometallic Chemistry 691 20 (2006): 4181-4188. http://dx.doi.org/10.1016/j.jorganchem.2006.06.025.
    10.1016/j.jorganchem.2006.06.025
  75. Pereira, Cláudia C. L.; Costa, Paulo J.; Calhorda, Maria José; Freire, Cristina; Rodrigues, Sandra S.; Herdtweck, Eberhardt; Romão, Carlos C.. "Ring Slippage vs Charge Transfer in the Reductive Chemistry of [IndMo(CO)2(a-diimine)]+Cations". Organometallics 25 22 (2006): 5223-5234. http://dx.doi.org/10.1021/om050986r.
    10.1021/om050986r
  76. Dazinger, Georg; Torres-Rodrigues, Marta; Kirchner, Karl; Calhorda, Maria José; Costa, Paulo J.. "Formation of pyridine from acetylenes and nitriles catalyzed by RuCpCl, CoCp, and RhCp derivatives – A computational mechanistic study". Journal of Organometallic Chemistry 691 21 (2006): 4434-4445. http://dx.doi.org/10.1016/j.jorganchem.2006.03.004.
    10.1016/j.jorganchem.2006.03.004
  77. Costa, Paulo J.; Calhorda, Maria José. "A DFT and MP2 study of luminescence of gold(I) complexes". Inorganica Chimica Acta 359 11 (2006): 3617-3624. http://dx.doi.org/10.1016/j.ica.2005.12.036.
    10.1016/j.ica.2005.12.036
  78. Bardají, Manuel; Calhorda, Maria José; Costa, Paulo J.; Jones, Peter G.; Laguna, Antonio; Reyes Pérez, M.; Villacampa, M. D.. "Synthesis, Structural Characterization, and Theoretical Studies of Gold(I) and Gold(I)-Gold(III) Thiolate Complexes:  Quenching of Gold(I) Thiolate Luminescence". Inorganic Chemistry 45 3 (2006): 1059-1068. http://dx.doi.org/10.1021/ic051168u.
    10.1021/ic051168u
  79. José Calhorda, Maria; Costa, Paulo J.; Crespo, Olga; Gimeno, M. Concepción; Jones, Peter G.; Laguna, Antonio; Naranjo, Mar; et al. "Group 11 complexes with the bis(3,5-dimethylpyrazol-1-yl)methane ligand. How secondary bonds can influence the coordination environment of Ag(i): the role of coordinated water in [Ag2(µ-L)2(OH2)2](OTf)2". Dalton Trans. 34 (2006): 4104-4113. http://dx.doi.org/10.1039/b605034d.
    10.1039/b605034d
  80. Veiros, Luís F.; Prazeres, Ângela; Costa, Paulo J.; Romão, Carlos C.; Kühn, Fritz E.; José Calhorda, Maria. "Olefin epoxidation with tert-butyl hydroperoxide catalyzed by MoO2X2L complexes: a DFT mechanistic study". Dalton Transactions 11 (2006): 1383. http://dx.doi.org/10.1039/b515484g.
    10.1039/b515484g
  81. Chong, Daesung; Nafady, Ayman; Costa, Paulo Jorge; Calhorda, Maria José; Geiger, William E.. "Anodic Preparation of [Re2Cp2(CO)6]2+:  A Dimeric Dication that Provides the Powerful One-Electron Oxidant [ReCp(CO)3]+". Journal of the American Chemical Society 127 45 (2005): 15676-15677. http://dx.doi.org/10.1021/ja055045k.
    10.1021/ja055045k
  82. Calhorda, Maria José; Costa, Paulo J.; Hartl, František; Vergeer, Frank W.. "A new interpretation of the bonding properties and UV–vis spectra of [M3(CO)12] clusters (M=Ru, Os): a TD-DFT study". Comptes Rendus Chimie 8 9-10 (2005): 1477-1486. http://dx.doi.org/10.1016/j.crci.2004.07.006.
    10.1016/j.crci.2004.07.006
  83. Cui, Xiuling; Calhorda, Maria José; Costa, Paulo J.; Delgado, Rita; Drew, Michael G. B.; Félix, Vítor. "Structure, Characterization, and Metal-Complexation Properties of a New Tetraazamacrocycle Containing Two Phenolic Pendant Arms". Helvetica Chimica Acta 87 10 (2004): 2613-2628. http://dx.doi.org/10.1002/hlca.200490235.
    10.1002/hlca.200490235
  84. Aguado, Javier E.; Calhorda, Maria José; Costa, Paulo J.; Crespo, Olga; Félix, Vitor; Gimeno, M. Concepción; Jones, Peter G.; Laguna, Antonio. "Synthesis and Theoretical Studies of a Double Helical Complex with the Ligand 4',4'''-Bis(ferrocenyl)-2,2':6',2'':6'',2''':6''',2''''-quinquepyridine". European Journal of Inorganic Chemistry 2004 15 (2004): 3038-3047. http://dx.doi.org/10.1002/ejic.200400057.
    10.1002/ejic.200400057
  85. Vergeer, Frank W.; Matousek, Pavel; Towrie, Michael; Costa, Paulo J.; Calhorda, Maria J.; Hartl, František. "Low-Lying Excited States and Primary Photoproducts of[Os3(CO)10(s-cis-L)] (L=Cyclohexa-1,3-diene, Buta-1,3-diene)] Clusters Studied by Picosecond Time-Resolved UV/Vis and IR Spectroscopy and by Density Functional Theory". Chemistry - A European Journal 10 14 (2004): 3451-3460. http://dx.doi.org/10.1002/chem.200400086.
    10.1002/chem.200400086
  86. Pessoa, João Costa; Calhorda, Maria J.; Cavaco, Isabel; Costa, Paulo J.; Correia, Isabel; Costa, Dina; Vilas-Boas, Luís F.; et al. "N-Salicylideneamino acidato complexes of oxovanadium(iv). The cysteine and penicillamine complexes". Dalton Transactions 18 (2004): 2855. http://dx.doi.org/10.1039/b404305g.
    10.1039/b404305g
  87. Calhorda, Maria J; Costa, Paulo J; Drew, Michael G.B; Félix, Vitor; Gamelas, Carla A; Gonçalves, Isabel S; Pereira, Cláudia C.L; et al. "Cyanide–isocyanide isomers in polynuclear complexes. Reactivity and theoretical studies". Inorganica Chimica Acta 356 (2003): 297-307. http://dx.doi.org/10.1016/s0020-1693(03)00274-3.
    10.1016/s0020-1693(03)00274-3
  88. José Calhorda, Maria; Costa, Paulo J.. "The H...H interaction in the solid state structure of HMn(CO)5". CrystEngComm 4 64 (2002): 368-372. http://dx.doi.org/10.1039/b202430f.
    10.1039/b202430f
Journal issue
  1. Costa, Paulo J.. "Special Issue "Halogen Bonding: Insights from Computational Tools"". Molecules (2020): https://www.mdpi.com/journal/molecules/special_issues/halogen_bonding.
    Published • Editor
Thesis / Dissertation
  1. Costa, Paulo J.. "Estudos Teóricos da Reactividade de Compostos de Elementos de Transição". PhD, Universidade de Lisboa Faculdade de Ciências, 2007.
  2. Costa, Paulo J.. "Theoretical Studies of the Electronic Structure of Organometallic Complexes". Degree, Universidade de Lisboa Faculdade de Ciências, 2002.
Activities

Oral presentation

Presentation title Event name
Host (Event location)
2024/01/19 Tackling halogen bonds with “simple” force field methods: are we there yet? Universität Duisburg-Essen Theorie-Kolloquium WS 2023/24
Universität Duisburg-Essen (Duisburg, Germany)
2023/01/26 Studying molecular recognition phenomena using computational tools: the case of halogenated drugs First Meeting of the European Network for diagnosis and treatment of antibiotic-resistant bacterial infections (EURESTOP)
(Lisbon, Portugal)
2020/11/02 Can membrane-drug interactions be mediated by halogen bonds? 4th International Symposium on Halogen Bonding (ISXB-4)
Stellenbosch University (Stellenbosch, South Africa)
2019/11/15 Phosphonate - Phosphite Tautomerization: a Key Step in the Hydrophosphonylation of Aldehydes Catalyzed by Ruthenium(II) Complexes 4th International Symposium on Frontiers of Organic Synthesis
Wang Yanxing International Conference Center, Huaqiao University (Xiamen, China)
2019/09/02 Molecular Dynamics simulations of halogen bond-mediated biomolecular recognition events 1st International Conference on Noncovalent Interactions (ICNI-2019)
Universidade de Lisboa Faculdade de Ciências (Lisbon, Portugal)
2019/09/02 Tackling halogen bonds with computational methods: from anion binding affinity to solvation free energies 1st International Conference on Noncovalent Interactions (ICNI-2019)
Universidade de Lisboa Faculdade de Ciências (Lisbon, Portugal)
2018/07 In silico design of halogenated carbohydrate mimetics as potential halogen-bonding ligands ICS Iberian Day – satellite event of the 29th International Carbohydrate Symposium (ICS 2018)
Universidade de Lisboa Faculdade de Ciências (Lisbon, Portugal)
2018/06 Halogen Bonds in (Bio)molecular Systems: A Deeper Look into Force Field Methods 3rd International Symposium on Halogen Bonding (ISXB-3)
Clemson University (Greenville, South Carolina, United States)
2017/12 T4 Lysozyme/Halobenzene: A Test System for Modeling Biomolecular Halogen Bonds 5º Encontro de Jovens Investigadores de Biologia Computacional Estrutural (EJIBCE 2017)
Universidade de Coimbra (Coimbra, Portugal)
2017/11 Challenges in the computational modelling of halogen bonds 2nd International Symposium on Frontiers of Organic Synthesis
Wang Yanxing International Conference Center, Huaqiao University (Xiamen, China)
2017/11 Challenges in the computational modelling of halogen bonds Zhengzou University Seminars
Zhengzou University (Zhengzou, China)
2017/07 Modeling Halogen Bonds: Relevance in (Bio)Chemical Systems XXV edição do Encontro Nacional da SPQ (XXV-EN)
Universidade de Lisboa, Faculdade de Farmácia (Lisbon, Portugal)
2016/03 Homogeneous Electroreduction of CO2 with Ni(II) Schiff-Base Complexes: Insights From DFT Calculations 4th CARISMA Meeting – Catalytic Routines for Small Molecule Activation
(Ljubljana, Slovenia)
2014/12 From ‘simple’ anion recognition phenomena to ‘complex’ biological systems EJIBCE 2014 - Encontro de Jovens Investigadores de Biologia Computacional Estrutural
Faculdade de Ciências Universidade de Lisboa (Lisbon, Portugal)
2012/04 Exploring halogen bonds: from "simple" supramolecular chemistry applications to biological systems X Jornadas CICECO / IX CICECO Meeting
Aveiro University (Aveiro, Portugal)
2007/12 DFT mechanistic studies on the catalytic activity of MoO2Cl2: the story of an oxidant performing reductions! 7th Inorganic Chemistry Conference
(Fátima, Portugal)
2005/09 DFT study of Olefin-Type Bonding on Ruthenium Complexes COST D24 Project Number: D24/0014/02 Working Group Meeting
(Budapest, Hungary)
2005/04 TD-DFT study of Au(I) and mixed Au(I)-Au(III) polynuclear complexes COST D14/0001/99 Working Group Workshop - Functional Transition Metal Complexes: Theory and Experiment
(Presqu'ile de Giens 'La Badine', France)
2005/01 Luminescense of Au(I) and mixed Au(I)-Au(III) complexes: a TD-DFT study Meeting of the COST Working Group D29/0012/24
(Lisbon, Portugal)
2004/07 Ni-Fe hydrogenase: a DFT study of the activation step Meeting of the COST Working Group D24/0014/02
(Munich, Germany)
2004/04 Theoretical study of photochemical reactivity of MeReO3 Meeting of the COST Working Group D14/0001/99
(Stuttgart, Germany)
2003/01 Can theoretical studies help to elucidate the [NiFe] Hydrogenases enzymatic mechanism? ITQB Lunch Time Seminar
Institute of Chemical and Biological Technology (ITQB) (Oeiras, Portugal)
2002/06 The H...H interaction in the crystal structure of HMn(CO)5 Meeting of the COST Working Group D14/0001/99
Universidade de Lisboa, Faculdade de Ciências (Lisbon, Portugal)

Supervision

Thesis Title
Role 		Degree Subject (Type)
Institution / Organization
2023 - Current Tunning the balance between the affinity and selectivity in DNA-G4-targeting molecules using a multidisciplinary approach
Co-supervisor of Bárbara Bahls Bruni
 PhD in Pharmacy - Pharmaceutical and Therapeutic Chemistry (PhD)
Universidade de Lisboa Faculdade de Farmácia, Portugal
2021/02 - Current Towards a framework to unify in silico methods to support decision-making for chemical risk assessments: application in endocrine disruptors
Co-supervisor of Bruno Emanuel de Sá Calçada
 PhD in Computational Biochemistry (PhD)
Universidade de Lisboa Faculdade de Ciências, Portugal
2020/03/01 - Current Tackling solvation and permeability using computational methods: the role of noncovalent interactions
Supervisor of Andreia Jesus Lopes Fortuna
 PhD in Chemistry (PhD)
Universidade de Lisboa Faculdade de Ciências, Portugal
2017 - Current Charge-assisted halogen bonds: new computational methodologies towards applications in drug-design
Supervisor of Rafael de Santana Nunes
 PhD in Chemistry (PhD)
Universidade de Lisboa Faculdade de Ciências, Portugal
2022/09/01 - 2024/01/29 What drives the membrane permeability of drugs? A study on untackled effects
Supervisor of André Miguel Miranda Gomes
 Master in Medicinal and Biopharmaceutical Chemistry (Master)
Universidade de Lisboa Faculdade de Farmácia, Portugal
2021/09 - 2024/01 Improved drug discovery: towards an energy-based criterion to characterize ligand interactions with biomolecular targets
Supervisor of Tiago Gonçalves Dias
 Master Programme in Biochemistry and Biomedicine (Master)
Fundação da Faculdade de Ciências da Universidade de Lisboa, Portugal
2020/09 - 2022/01/06 New perspectives for halogen bonding: insights from computational tools
Supervisor of Ona Sivickyte
 MSc in Chemistry (Master)
Universidade de Lisboa Departamento de Química e Bioquímica, Portugal
2019/09 - 2021/01 Targeting proteins with halogenated drugs: new strategies to probe halogen-bonding hotspots
Supervisor of Bernardo Miguel Vagarinho Henriques
 MSc in Chemistry (Master)
Universidade de Lisboa Faculdade de Ciências, Portugal
2019/12 - 2020/02/29 blindspotsXBapps - Uncovering blind spots in halogen bonding applications
Supervisor of Andreia Jesus Lopes Fortuna
 BIM student under the project PTDC/QUI-QFI/28455/2017) (Other)
Universidade de Lisboa Faculdade de Ciências, Portugal
2019/05 - 2020/01 A Catalytic Method to Form Carbon-Carbon Bonds by Coupling of Two Carbon-Fluorine Bonds
Supervisor of Dr. Feriel Rekhroukh
 Secondment of a Marie-Curie Post-doc Fellow from Imperial College London (Other)
Universidade de Lisboa Faculdade de Ciências, Portugal
2019 - 2020 blindspotsXBapps - Uncovering blind spots in halogen bonding applications
Supervisor of Diogo Vila-Viçosa
 Post-Doc researcher under the project PTDC/QUI-QFI/28455/2017 (Other)
Universidade de Lisboa Faculdade de Ciências, Portugal
2019 - 2020 Xbonds4biochem - Halogen bonds in (bio)chemical systems: a theoretical approach for ‘real world’ applications
Supervisor of Ona ¿Sivickyte
 Bachelor student under the project IF/00069/2014 (Other)
2018 - 2018 Xbonds4biochem - Halogen bonds in (bio)chemical systems: a theoretical approach for ‘real world’ applications
Supervisor of Diogo Vila-Viçosa
 Post-Doc researcher under the project IF/00069/2014 (Other)
Universidade de Lisboa Faculdade de Ciências, Portugal
2017 - 2018 Síntese e design racional de guanidine açúcares como novos potenciais inibidores de cinases com interesse terapêutico
Co-supervisor of Andreia Jesus Lopes Fortuna
 MSc in Chemisty (Master)
Universidade de Lisboa Faculdade de Ciências, Portugal
2017 - 2018 Modeling C-Br...pi interactions in halogenated sugar mimetics
Supervisor of Ona ¿Sivickyte
 BSc in Chemistry (Degree)
Universidade de Lisboa Faculdade de Ciências, Portugal
2017 - 2017 Previsão das propriedades espectroscópicas de clusters de Os
Supervisor of Vanessa Farelo dos Santos
 Exchange with Universidade Federal do Rio de Janeiro (Scientific initiation)
Universidade de Lisboa Faculdade de Ciências, Portugal
2017 - 2017 Metal to pi-ligand migration: Computational studies of C-C coupling reactions
Supervisor of Alexandra Miskizak
 Bilateral FCUL - Université Pierre et Marie Curie (Paris VI) (UPMC) (Scientific initiation)
Universidade de Lisboa Faculdade de Ciências, Portugal
2016 - 2017 Xbonds4biochem - Halogen bonds in (bio)chemical systems: a theoretical approach for ‘real world’ applications
Supervisor of Rafael de Santana Nunes
 BIM student under the project IF/00069/2014 (Other)
Universidade de Lisboa Faculdade de Ciências, Portugal
2016 - 2016 Interacções proteína:ligando via ligações de halogéneo: uma nova abordagem com vista a aplicações em design de fármacos
Co-supervisor of Ricardo João de Melo Rosa
 BSc (“Licenciatura”) final project (Degree)
Universidade Nova de Lisboa Faculdade de Ciências e Tecnologia, Portugal
2016 - 2016 Diretos ao alvo: Virtual Screening de potenciais fármacos usando uma biblioteca de compostos com interesse terapêutico
Supervisor of Carla Filipa Duarte Antunes
 BSc (“Licenciatura”) final project (Degree)
Universidade de Lisboa Faculdade de Ciências, Portugal
2014 - 2014 Phosphorylation­induced conformational switch of the amyloid precursor protein intracellular domain: a new approach using molecular dynamics simulations
Supervisor of João Ramiro Alavedra Mendes Robalo
BIM student under the project EXPL/QEQ-COM/0821/2013 (Other)
Universidade de Aveiro, Portugal
2014 - 2014 Phosphorylation­induced conformational switch of the amyloid precursor protein intracellular domain: a new approach using molecular dynamics simulations
Supervisor of Cátia Sofia Ribeiro Sousa
 BIM student under the project EXPL/QEQ-COM/0821/2013 (Other)
Universidade de Aveiro, Portugal
2014 - 2014 Phosphorylation­induced conformational switch of the amyloid precursor protein intracellular domain: a new approach using molecular dynamics simulations
Supervisor of Pedro Miguel Rocha Cardoso Nunes da Costa
 BIM student under the project EXPL/QEQ-COM/0821/2013 (Other)
Universidade de Aveiro, Portugal
2010 - 2010 Desenvolvimento de protocolos de docking para complexos droga:DNA-quadruplexos
Co-supervisor of Soraia Mascarenhas
Universidade de Aveiro, Portugal
2010 - 2010 Desenvolvimento de protocolos de docking para complexos droga:DNA-quadruplexos
Co-supervisor of Vânia Filipa Martins Faustino
Universidade de Aveiro, Portugal
2009 - 2010 Estudo Computacional dos Mecanismos de Transporte de Aniões por Receptores Sintéticos Através de Membranas
Co-supervisor of Sara Ferreira Carvalho
 Bolsas de Integração na Investigação - BII (Other)
Universidade de Aveiro, Portugal
2009 - 2010 Estudo Computacional dos Mecanismos de Transporte de Aniões por Receptores Sintéticos Através de Membranas
Co-supervisor of Manuela Ermelinda Lopes Lago
 Bolsas de Integração na Investigação - BII” (Other)
Universidade de Aveiro, Portugal

Event organisation

Event name
Type of event (Role) 		Institution / Organization
2024/02/28 - Current Química Divertida: Demo of funny experiments for children, focusing on the concept of atoms and molecules, aiming at seeding the interest in science and highlighting that everything we see is made by chemical compounds. (2024/02/28 - 2024/02/28)
Exhibition
 Escola EB1/JI de Casal dos Apréstimos, Portugal
2019/12/20 - 2020/12/20 Co-organizer of "Encontro de Jovens Investigadores de Biologia Computacional Estrutural" (EJIBCE) 2019 (http://ejibce.github.io/) (2019/12/20 - 2019/12/20)
Symposium (Co-organisor)
 Universidade de Lisboa Faculdade de Ciências, Portugal
2006/02/21 - 2006/02/23 Local Organizing Committee of Stereocat 06 Annual Workshop – COST Chemistry Action D24, Sustainable Chemical Processes: Stereoselective Transition Metal-Catalyzed Reactions (2006/02/21 - 2006/02/23)
Workshop (Member of the Organising Committee)
 Universidade de Lisboa Faculdade de Ciências, Portugal

Event participation

Activity description
Type of event 		Event name
Institution / Organization
2023/09/29 - 2023/09/29 From structure to function - 3D visualization of the molecules of life
Exhibition
 Researcher’s Night – Noite Europeia dos Investigadores 2023
Museu Nacional de História Natural e da Ciência , Portugal
2023/05/03 - 2023/05/03 From structure to function - 3D visualization of the molecules of life
Exhibition
 FCUL Open Day
Universidade de Lisboa Faculdade de Ciências, Portugal
2022/05/04 - 2022/05/04 From structure to function - 3D visualization of the molecules of life
Exhibition
 Dia Aberto FCUL
Universidade de Lisboa Faculdade de Ciências, Portugal
2021/10/27 - 2021/10/27 Computational Chemistry
Festival
 CIÊNCIAS Research Day, OPEN LABS Initiative
Universidade de Lisboa Faculdade de Ciências, Portugal
2016/04/27 - 2016/04/27 Simulação computacional em Química e Bioquímica
Exhibition
 FCUL Open Day
Universidade de Lisboa Faculdade de Ciências, Portugal
2015/11/27 - 2015/11/27 Simulação Computacional em Química e Bioquímica
Exhibition
 Semana da C&T
Universidade de Lisboa Faculdade de Ciências, Portugal
2015/09/25 - 2015/09/25 Simulação Computacional em Química e Bioquímica
Exhibition
 Researcher’s Night – Noite Europeia dos Investigadores
Museu Nacional de História Natural e da Ciência , Portugal
2013/04 - 2013/04 2nd Workshop on Lipidomics
Workshop
 2nd Workshop on Lipidomics
Universidade de Aveiro, Portugal
2012/05 - 2012/05 1st Workshop on Lipidomics
Workshop
 1st Workshop on Lipidomics
Universidade de Aveiro, Portugal
2010/09 - 2010/09 Short course "Lipid dynamics in bilayers and membranes: a primer” and "Why lipids are structured the way they are" lectured at the Faculty of Sciences, University of Lisbon by Prof. Thomas H. Haines of the Rockefeller University in New York, USA
Other
 Short course "Lipid dynamics in bilayers and membranes: a primer” and "Why lipids are structured the way they are"
Universidade de Lisboa Faculdade de Ciências, Portugal
2006/06 - 2006/06 Post-graduation Course “Transition Elements of Biological Importance – Survey II” lectured at the Faculty of Sciences, University of Lisbon by Prof. R. Keese, Professor Emeritus of the Department of Chemistry and Biochemistry, University of Bern
Other
 Post-graduation Course “Transition Elements of Biological Importance – Survey II”
Universidade de Lisboa Faculdade de Ciências, Portugal
2004/10 - 2004/11 Post-graduation Course “Biological Oxidants and Antioxidants: a Chemical Perspective”, lectured at the Faculty of Sciences, University of Lisbon by Prof. Keith U. Ingold, Fellow of the Royal Society (London) and Scientist of the National Research Council of Canada
Other
 Post-graduation Course “Biological Oxidants and Antioxidants: a Chemical Perspective”
Universidade de Lisboa Faculdade de Ciências, Portugal

Jury of academic degree

Topic
Role 		Candidate name (Type of degree)
Institution / Organization
2024/01/29 What drives the membrane permeability of drugs? A study on untackled effects
Supervisor
 André Miguel Miranda Gomes (Master)
Universidade de Lisboa Faculdade de Farmácia, Portugal
2024/01/29 Improved drug discovery: towards an energy-based criterion to characterize ligand interactions with biomolecular targets
Supervisor
 Tiago Gonçalves Dias (Master)
Universidade de Lisboa Faculdade de Ciências, Portugal
2024/01/22 Characterization of protein-protein interactions involving G protein-coupled receptor 143 by computational and pharmacological methods
(Thesis) Arguer
 Beatriz Theresa Ruth Büschbell (PhD)
Universidade de Coimbra, Portugal
2023/08/21 A Deep Learning Approach for Protein-Ligand Binding Motifs Prediction using Sequence Derived Information
(Thesis) Main arguer
 Ana Catarina Almeida Carregado e Martins Marques Pereira (Master)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2023/07/25 Rational Development of New Biocatalysts for the Production of Parkinson Disease Drugs
(Thesis) Main arguer
 Juliana Ferreira Rocha (PhD)
Universidade do Porto Faculdade de Medicina, Portugal
2022/12/22 Complexos de Ruténio(II) como plataforma para o desenvolvimento de PROTACs multivalentes
(Thesis) Main arguer
 Filipe André Jesus Silva (Master)
Universidade de Lisboa Faculdade de Farmácia, Portugal
2022/01/06 New perspectives for halogen bonding: insights from computational tools
Supervisor
 Ona Sivickyte (Master)
Universidade de Lisboa Faculdade de Ciências, Portugal
2021/03/04 Development of metal-linked proteolysis targeting chimeras
(Thesis) Main arguer
 Beatriz Marto Vieira (Master)
Universidade de Lisboa Faculdade de Farmácia, Portugal
2021/02/26 Decoding partner specificity in opioid receptor family
(Thesis) Main arguer
 Daniel José Vasconcelos Silvério (Master)
Universidade de Coimbra Departamento de Ciências da Vida, Portugal
2021/01/15 Targeting proteins with halogenated drugs: new strategies to probe halogen-bonding hotspots
Supervisor
 Bernardo Miguel Vagarinho Henriques (Master)
Universidade de Lisboa Departamento de Química e Bioquímica, Portugal
2014/11/21 Cyclodextrins as anti-asthmatic drug carriers: an in silico study
(Thesis) Main arguer
 Bruno Emanuel de Sá Calçada (Master)
Universidade de Lisboa Faculdade de Ciências, Portugal
2013/12/19 Transmembrane transport of chloride by squaramides: an in silico study
(Thesis) Main arguer
 Ana Rita Freitas Colaço (Master)
Universidade de Aveiro, Portugal
2013/12/13 Theoretical investigation of the energy of olefin-and sila -olefin insertion/ß-H elimination reactions of two late transition metals - DFT MO calculations
(Thesis) Main arguer
 Rita Leonor Veiga da Silva e Veiga Ferro (PhD)
Universidade de Lisboa Faculdade de Ciências, Portugal

Association member

Society Organization name Role
2015/01/01 - Current Co-Founder of the Computational Chemistry Group of the Portuguese Chemical Society (https://computacional.spq.pt/) Co-Founder
2000/01/01 - Current Member of the Portuguese Chemical Society Member

Committee member

Activity description
Role 		Institution / Organization
2019 - Current Vice-Coordinator of the Biological Chemistry thematic line
Other
 Universidade de Lisboa Instituto de Biossistemas e Ciências Integrativas, Portugal

Course / Discipline taught

Academic session Degree Subject (Type) Institution / Organization
2023/06/15 - 2023/06/16 MM/PBSA to estimate ligand-binding affinities 3D-BioInfo-PT Advanced Workshop (Outros) Universidade de Coimbra, Portugal
2022/12/20 - 2022/12/20 Compound Databases and Computational Virtual Screenings Intermediate Workshop - 3D- BioInfo-PT Universidade Nova de Lisboa Instituto de Tecnologia Química e Biológica, Portugal
2022/09/21 - 2022/09/22 Molecular Docking Course Introductory Workshop - 3D-BioInfo-PT (Outros) Universidade Nova de Lisboa Instituto de Tecnologia Química e Biológica, Portugal
2021/02 - 2021/03 Chemical Systems and Reactivity - Halogen bonds and other unusual noncovalent interactions Mestrado em Química (Mestrado) Universidade de Lisboa Departamento de Química e Bioquímica, Portugal
2020 - 2020 Docking methodologies module, Medicinal Chemistry of Nucleotides and Nucleosides Course Mestrado em Química (Mestrado) Universidade de Lisboa Departamento de Química e Bioquímica, Portugal
2018 - 2018 Exercises Classes of Inorganic Biochemistry Inorganic Biochemistry (Mestrado) Universidade de Lisboa Faculdade de Ciências, Portugal
2017 - 2017 Exercises Classes of Inorganic Biochemistry Inorganic Biochemistry (Mestrado) Universidade de Lisboa Faculdade de Ciências, Portugal
2017 - 2017 Docking methodologies module, Medicinal Chemistry of Nucleotides and Nucleosides Course Medicinal Chemistry of Nucleotides and Nucleosides (Mestrado) Universidade de Lisboa Faculdade de Ciências, Portugal
2016 - 2016 Docking methodologies module, Medicinal Chemistry of Nucleotides and Nucleosides Course Medicinal Chemistry of Nucleotides and Nucleosides (Mestrado) Universidade de Lisboa Faculdade de Ciências, Portugal
2015 - 2015 Laboratory Classes of General Chemistry General Chemistry (Mestrado) Universidade de Lisboa Faculdade de Ciências, Portugal
2015 - 2015 Laboratory Classes of Chemistry Chemistry (Licenciatura) Universidade de Lisboa Faculdade de Ciências, Portugal
2015 - 2015 Exercises Classes of Inorganic Biochemistry Inorganic Biochemistry (Mestrado)
2011 - 2011 Electronic Structure Methods module, Computational Chemistry Course Computational Chemistry (Mestrado) Universidade de Aveiro Departamento de Química, Portugal
2008 - 2008 Electronic Structure Methods module, Computational Chemistry Course Computational Chemistry (Mestrado) Universidade de Aveiro Departamento de Química, Portugal

Evaluation committee

Activity description
Role 		Institution / Organization Funding entity
2021 - 2021 Evaluator of the "BBSRC Discovery Fellowship 2021"
Evaluator
 Biotechnology and Biological Sciences Research Council (BBSRC), United Kingdom Biotechnology and Biological Sciences Research Council
2018 - 2018 Evaluator of “Proyectos de Investigación Científica y Tecnológica” (Scientific and Technological Research Projects )
Evaluator
 Ministerio de Ciencia, Tecnologia e Innovacion Productiva, Argentina, Argentina Agencia Nacional de Promoción Científica y Tecnológica, Fondo para la Investigación Científica y Tecnológica
2017 - 2017 Evaluator of “Proyectos de Investigación Científica y Tecnológica” (Scientific and Technological Research Projects )
Evaluator
 Ministerio de Ciencia, Tecnologia e Innovacion Productiva, Argentina, Argentina Agencia Nacional de Promoción Científica y Tecnológica, Fondo para la Investigación Científica y Tecnológica
2016 - 2017 Evaluator of “Proyectos de Investigación Científica y Tecnológica” (Scientific and Technological Research Projects )
Evaluator
 Ministerio de Ciencia, Tecnologia e Innovacion Productiva, Argentina, Argentina Agencia Nacional de Promoción Científica y Tecnológica, Fondo para la Investigación Científica y Tecnológica

Interview (newspaper / magazine)

Activity description Newspaper / Forum
2021/03 Press release on the interaction of halogenated drugs with membranes Info Ciências
2013/10/21 Opinion article on the Chemistry Nobel Prize 2013 Online Journal, University of Aveiro

Other jury / evaluation

Activity description Institution / Organization
2007 - Current Referee in the following peer-reviewed journals: Journal of the American Chemical Society, Journal of Chemical Theory and Computation, Dalton Transactions, Organic & Biomolecular Chemistry, RSC Advances, European Journal of Inorganic Chemistry, Journal of Organometallic Chemistry, Journal of Molecular Structure, Computational and Theoretical Chemistry, International Journal of Quantum Chemistry, PCCP, Chem, Crystals, Molecules.