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I earned my degrees in Biomedical Sciences (2009), Pharmaceutical Biomedicine (2011), and Biomedicine (2018) at the University of Aveiro (UA). My MSc and PhD research in Supramolecular Chemistry at the Molecular Modelling and Computational Biophysics Group, led by Professor Vítor Félix, involved theoretical investigations on the molecular recognition of ionic species by synthetic receptors. I focused on Synthetic Anions Transporters as Channel Replacement Therapies for Channelopathies, studying the recognition of biologically relevant anions using DFT calculations and MD simulations. After completing my PhD, I joined the "pAGE – Protein Aggregation Across the Lifespan" project, investigating the supramolecular assembly of denatured gammaD-crystallin proteins and studying the therapeutic potential of sterol-based compounds in treating eye cataracts. Afterwards, I secured a Junior Researcher position at CICECO, where I am currently developing my expertise in Materials Informatics (MI), with emphasis on porous organic frameworks, consolidating my knowledge in commonly used programming languages and tools, and participating in dedicated workshops. Throughout my scientific career, I co-authored 34 papers in international peer-reviewed journals, such as Nature Chemistry, Angewandte Chemie - International Edition, Journal of the American Chemical Society, and Chemical Science. I have presented my work at national and international conferences, and contributed to the scientific field as a peer reviewer for RSC Advances, the Computational and Structural Biotechnology Journal, and the Journal of Open Source Software. Additionally, I serve as an Academic Editor for a Special Issue on Molecules (MDPI) on the topic of "Computational Studies on the Development and Characterization of Pharmaceutical Materials." I have mentored BSc, MSc, and PhD students and co-supervised MSc students on molecular modelling topics. Recently, I began teaching duties at UA. I played an important role in project management for PTDC/QEQ-SUP/4283/2014, and have applied to FCT’s Calls for R&D Projects, both as PI and as Co-PI. As Co-PI, I successfully obtained an Advanced Computing Project by RNCA/FCCN (CPCA/A1/470074/2021). This short-term project accelerated the research on the recognition of anionic species’ projects and allowed me to gain experience with external HPC resources.
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Identification

Personal identification

Full name
Igor de Oliveira Marques

Citation names

  • Marques, Igor

Author identifiers

Ciência ID
4518-32A9-4B33
ORCID iD
0000-0003-4971-9932
AuthenticusID
R-001-V9M
Google Scholar ID
HCaVj4wAAAAJ
Researcher Id
B-6914-2012
Scopus Author Id
55174812300

Email addresses

  • igor.marques@ua.pt (Professional)
  • oliveiramarques.igor@gmail.com (Personal)

Telephones

Mobile phone
  • (+351) 918567294 (Personal)

Addresses

  • Universidade de Aveiro, Campus Universitário de Santiago - Agra do Crasto, Edifício 30, 3810-193, Aveiro, Aveiro, Portugal (Professional)

Websites

  • http://molecular-modeling.dq.ua.pt/ (Professional)

Knowledge fields

  • Exact Sciences - Physical Sciences - Chemical Physics
  • Exact Sciences - Chemical Sciences - Physical Chemistry
  • Engineering and Technology - Materials Engineering
  • Exact Sciences - Computer and Information Sciences

Languages

Language Speaking Reading Writing Listening Peer-review
Portuguese (Mother tongue)
English Proficiency (C2) Proficiency (C2) Proficiency (C2) Proficiency (C2) Proficiency (C2)
Education
Degree Classification
2013/03 - 2018/03
Concluded
 Biomedicina (Doutoramento)
Universidade de Aveiro, Portugal
"Anion transmembrane transport by synthetic molecules: a molecular modelling investigation" (THESIS/DISSERTATION)
2009/09 - 2011/12/21
Concluded
 Biomedicina Farmacêutica (Mestrado)
Universidade de Aveiro, Portugal
"Molecular Modelling of transmembranar transporters for Chloride" (THESIS/DISSERTATION)
 18
2006/09 - 2009/07
Concluded
 Ciências Biomédicas (Licenciatura)
Major in Biomedicina Farmacêutica
Universidade de Aveiro, Portugal
 15
Affiliation

Science

Category
Host institution 		Employer
2021/04/01 - 2023/12/31 Contracted Researcher (Research) Universidade de Aveiro, Portugal
Universidade de Aveiro CICECO, Portugal
2018/05/01 - 2021/03/31 Postdoc (Research) Universidade de Aveiro, Portugal
Universidade de Aveiro CICECO, Portugal
2017/03/01 - 2018/04/06 Researcher (Research) Universidade de Aveiro Instituto de Biomedicina, Portugal
Universidade de Aveiro Instituto de Biomedicina, Portugal
2012/01/01 - 2013/02/28 Researcher (Research) Universidade de Aveiro CICECO, Portugal
Universidade de Aveiro CICECO, Portugal
Projects

Grant

Designation Funders
2022/07/12 - 2023/01/12 Theoretical studies on molecular recognition by complex supramolecular architectures: from interlocked receptors to self-assembled redox-active hosts
CPCA/A1/470074/2021
Co-Principal Investigator (Co-PI)
Universidade de Aveiro CICECO, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2018/05/01 - 2021/03/31 Protein Aggregation Across the Lifespan – pAGE
Centro-01-0145-FEDER-000003
Post-doc Fellow
Universidade de Aveiro, Portugal
 Comissão de Coordenação e Desenvolvimento Regional do Centro
Concluded
2017/03/01 - 2018/04/30 P2020-PTDC/QEQ-SUP/4283/2014 - Anion transmembrane transport promoted by drug-like molecules: building a library of anion carriers inspired in Ataluren (PTC124)
PTDC/QEQ-SUP/4283/2014
PhD Student Fellow
Fundação para a Ciência e a Tecnologia
Ongoing
2013/03/01 - 2017/02/28 SFRH/BD/87520/2012 - Transmembrane transport of inorganic anions assisted by synthetic "drug-like" molecules for the treatment of channelopathies: an investigation by molecular simulation methods
SFRH/BD/87520/2012
PhD Student Fellow
Universidade de Aveiro CICECO, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2012/01/01 - 2013/02/28 PTDC/QUI-QUI/101022/2008 - Desenvolvimento de transportadores azacalix(hetero)arenos para mediação do fluxo de aniões através de membranas: uma nova estratégia para o estudo da difusão passiva de iões
PTDC/QUI-QUI/101022/2008
PhD Student Fellow
Fundação para a Ciência e a Tecnologia
Concluded

Contract

Designation Funders
2021/04/01 - 2023/12/31 CICECO - Aveiro Institute of Materials
UIDP/50011/2020
Researcher
Universidade de Aveiro CICECO, Portugal
 Fundação para a Ciência e a Tecnologia
Ongoing
2019/01/01 - 2019/12/31 Instituto de Biomedicina - Aveiro
UID/BIM/04501/2019
Universidade de Aveiro, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2019/01/01 - 2019/12/31 CICECO-Instituto de Materiais de Aveiro
UID/CTM/50011/2019
Universidade de Aveiro, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
Outputs

Publications

Conference poster
  1. Vera Sousa; Adérito J. R. Amaral; Castanheira, Edgar J.; Marques, Igor; João M. M. Rodrigues; Félix, Vítor; João Borges; Mano, Joao F.. "G-quadruplex based supramolecular hydrogels as versatile perfusable platforms for bioapplications". Paper presented in Jornadas CICECO 2023, 2023.
  2. Luis Martnez-Crespo; Lau Halgreen; Soares, Márcio; Marques, Igor; Félix, Vítor; Hennie Valkenier. "Hydrazones in Anion Transporters: the Detrimental Effect of a Second Binding Site". Paper presented in 2022 #RSCPoster Twitter conference, 2022.
  3. Martínez-Crespo, Luis; Halgreen, Lau; Soares, Márcio; Marques, Igor; Félix, Vítor; Valkenier, Hennie. Corresponding author: Valkenier, Hennie. "Hydrazones in Anion Transporters: The Detrimental Effect of a Second Binding Site". Paper presented in WISC-vMASC workshop, 2021.
  4. Luis Martínez-Crespo; Lau Halgreen; Soares, Márcio; Marques, Igor; Félix, Vítor; Hennie Valkenier. "Hydrazones in Anion Transporters: the Detrimental Effect of a Second Binding Site". Paper presented in ISMSC-2021 - International Symposium on Macrocyclic & Supramolecular Chemistry, 2021.
  5. Paulo Vieira; Sílvia Carvalho; Marques, Igor; Ethan N. W. Howe; Michael J. Spooner; Philip A. Gale; Vítor Félix; Cristina Moiteiro. "Bis-(Thio)urea Receptors Based on 2-Aminobenzylamine for Anion Recognition and Transmembrane Transport". Paper presented in CQE Days, 2019.
  6. Sílvia Carvalho; Cristina Moiteiro; Paulo Vieira; Marques, Igor; Ethan N. W. Howe; Claudia Y.-T. Leung; Michael J. Spooner; Philip A. Gale; Vítor Félix. "Neutral receptors containing urea moieties: Anion binding and membrane transport studies". Paper presented in 7th EuCheMS Chemistry Congress, 2018.
  7. Jason Y. Lim; Marques, Igor; Amber L. Thompson; Kirsten E. Christensen; Vítor Félix; Paul D. Beer. "Chalcogen Bonding Macrocycles and [2]Rotaxanes for Anion Recognition: an in silico Approach". Paper presented in 13th International Symposium on Macrocyclic and Supramolecular Chemistry, 2018.
  8. Marques, Igor; Pedro M. R. Costa; Margarida Q. Miranda; Nathalie Busschaert; Ethan N. W. Howe; Harriet J. Clarke; Cally J. E. Haynes; et al. "Full Elucidation of the Transmembrane Anion Transport Mechanism of Squaramides Using in silico Investigations". Paper presented in 13th International Symposium on Macrocyclic and Supramolecular Chemistry, 2018.
  9. Jason Y. C. Lim; Marques, Igor; Vítor Félix; Paul D. Beer. "Enantioselective Anion Recognition with Chiral Halogen Bonding Rotaxanes". Paper presented in 13th International Symposium on Macrocyclic and Supramolecular Chemistry, 2018.
  10. Cristina Moiteiro; Sílvia Carvalho; Paulo Vieira; Marques, Igor; Ethan N. W. Howe; Claudia Y.-T.Leung; Michael J. Spooner; Philip A. Gale; Vítor Félix. "Small (Thio)urea-Based Molecules for Anion Recognition and Transmembrane Transport". Paper presented in 13th International Symposium on Macrocyclic and Supramolecular Chemistry, 2018.
  11. Sílvia Carvalho; Paulo Vieira; Cristina Moiteiro; Marques, Igor; Vítor Félix. "Design of new urea and thiourea-based receptors for anion recognition". Paper presented in 1º Encontro do Colégio da Quimica, 2017.
  12. Sílvia Carvalho; Paulo Vieira; Miguel Barros; Cristina Moiteiro; Marques, Igor; Vítor Félix. "Bis-(thio)urea-based receptors as potential membrane transportes for anions". Paper presented in XXV ENSPQ, 2017.
  13. Carvalho, Silvia; Vieira, Paulo; Marques, Igor; Félix, Vítor; Moiteiro, Cristina. "Bis-(thio)urea- based receptors as potential membrane transporters for anions.". Paper presented in XXV Encontro Nacional da Sociedade Portuguesa de Química, 2017.
  14. Sílvia Carvalho; Paulo Vieira; Miguel Barros; Cristina Moiteiro; Marques, Igor; Vítor Félix. "Design of new urea and thiourea-based receptors for anion recognition". Paper presented in CQB Day, 2017.
  15. Sílvia Carvalho; Paulo Vieira; Cristina Moiteiro; Marques, Igor; Vítor Félix. "Design of new urea and thiourea-based receptors for anions". Paper presented in 4th Annual Conference, Rede Saúde, 2017.
  16. Marques, Igor; Matthew J. Langton; Sean W. Robinson; Paul D. Beer; Vítor Félix. "Halogen bonding in water results in enhanced anion recognition in rotaxane hosts: a theoretical investigation". Paper presented in University of Aveiro's Researh Day, 2015.
  17. Ana R. Colaço; Marques, Igor; Vítor Félix. "Development of synthetic anion carriers for replacement therapies: a computational study". Paper presented in University of Aveiro's Researh Day, 2014.
  18. Ana R. Colaço; Marques, Igor; Vítor Félix. "Transmembrane transport of chloride by Squaramides: an in silico study". Paper presented in Encontro de Jovens Investigadores de Biologia Computacional e Estrutural, 2013.
  19. Marques, Igor; Paulo J. Costa; Ana R. Colaço; Vítor Félix. "Tris-Thiourea Tripodal-based Molecules as Chloride Transmembrane Transporters: Insights from Molecular Dynamics Simulations". Paper presented in Encontro de Jovens Investigadores de Biologia Computacional e Estrutural, 2013.
  20. Paulo J. Costa; Marques, Igor; Ana R. Colaço; Vítor Félix. "A Fruitful Integration of Molecular Dynamics with Experimentation: Development of Synthetic Transmembrane Anion Transporters". Paper presented in Encontro de Jovens Investigadores de Biologia Computacional e Estrutural, 2013.
  21. Paulo J. Costa; Marques, Igor; Ana R. Colaço; Vítor Félix. "A Fruitful Integration of Molecular Dynamics with Experimentation: Development of Synthetic Transmembrane Anion Transporters". Paper presented in Frontiers in Dynamics Simulations of Biological Molecules, 2013.
  22. Marques, Igor; Paulo J. Costa; Vítor Félix. "Anion transmembrane transport mediated by synthetic molecules: molecular modelling insights". Paper presented in University of Aveiro's Researh Day, 2013.
  23. Paulo J. Costa; Marques, Igor; Vítor Félix. "Molecular Dynamics Simulations on Phospholipid Membrane models: Towards the understanding of transmembrane Chloride transport". Paper presented in X Girona Seminar on Theoretical and Computational Chemistry for the Modeling of Biochemical Systems: From Theory to Applications, 2012.
  24. Paulo J. Costa; Marques, Igor; Vítor Félix. "Development of drug like molecules towards the treatment of human diseases associated with malfunctioning ion channels: a systematic theoretical investigation". Paper presented in University of Aveiro's Researh Day, 2012.
  25. Marques, Igor; Paulo J. Costa; Vítor Félix. "Molecular Dynamic studies on the transmembranar anion transport mediated by synthetic carriers". Paper presented in 495. Wilhelm und Else Heraeus-Seminar "Frontiers in Biomolecular Simulation", 2012.
  26. Vítor Félix; Marques, Igor; João Sardinha; Paulo J. Costa; Philip A. Gale; Marco Wenzel; Nathalie Busschaert; Cally J. E. Haynes; Stephen J. Moore. "Chloride Transmembranar Transport assisted by Thiourea based synthetic Receptors: a Molecular Dynamics Investigation". Paper presented in 6th International Symposium on Macrocyclic & Supramolecular Chemistry, 2011.
  27. Marques, Igor; Vítor Félix. "Chloride Transmembranar Transport assisted by Thiourea Tripods: a MD Investigation". Paper presented in 5th Symposium on Theoretical Biophysics, 2011.
Journal article
  1. Bak, Krzysztof M.; Marques, Igor; Kuhn, Heike; Christensen, Kirsten E.; Félix, Vítor; Beer, Paul D.. "Fullerene-Functionalized Halogen-Bonding Heteroditopic Hosts for Ion-Pair Recognition". Journal of the American Chemical Society (2023): http://dx.doi.org/10.1021/jacs.3c07774.
    10.1021/jacs.3c07774
  2. Vera Sousa; Adérito J. R. Amaral; Edgar J. Castanheira; Igor Marques; João M. M. Rodrigues; Vítor Félix; João Borges; João F. Mano. "Self-Supporting Hyaluronic Acid-Functionalized G-Quadruplex-Based Perfusable Multicomponent Hydrogels Embedded in Photo-Cross-Linkable Matrices for Bioapplications". Biomacromolecules (2023): https://doi.org/10.1021/acs.biomac.3c00433.
    10.1021/acs.biomac.3c00433
  3. Andrew Docker; Igor Marques; Heike Kuhn; Zongyao Zhang; Vítor Félix; Paul D. Beer. "Selective Potassium Chloride Recognition, Sensing, Extraction, and Transport Using a Chalcogen-Bonding Heteroditopic Receptor". Journal of the American Chemical Society (2022): https://doi.org/10.1021/jacs.2c05333.
    10.1021/jacs.2c05333
  4. Ahmed Zubi; Hawazin A. Alnafisah; Simon Turega; Igor Marques; José R. B. Gomes; Jim A. Thomas; Vítor Félix. "Being Positive is Not Everything – Experimental and Computational Studies on the Selectivity of a Self-Assembled, Multiple Redox-State Receptor that Binds Anions with up to Picomolar Affinities". Chemistry – A European Journal 28 5 (2022): https://doi.org/10.1002/chem.202102465.
    10.1002/chem.202102465
  5. Cristina Moiteiro; Igor Marques; William G. Ryder; Vasco Cachatra; Sílvia Carvalho; Li-Jun Chen; Brian J. Goodfellow; Philip A. Gale; Vítor Félix. "Binding and Transport Properties of a Benzo[ b ]thiophene-Based Mono-(thio)urea Library". European Journal of Organic Chemistry 2022 3 (2022): https://doi.org/10.1002/ejoc.202101484.
    10.1002/ejoc.202101484
  6. Mitchell, E.J.; Beecroft, A.J.; Martin, J.; Thompson, S.; Marques, I.; Félix, V.; Beer, P.D.. "Hydrosulfide (HS-) Recognition and Sensing in Water by Halogen Bonding Hosts". Angewandte Chemie - International Edition 60 45 (2021): 24048-24053. http://www.scopus.com/inward/record.url?eid=2-s2.0-85116308866&partnerID=MN8TOARS.
    10.1002/anie.202110442
  7. Luis Martínez-Crespo; Lau Halgreen; Márcio Soares; Igor Marques; Vítor Félix; Hennie Valkenier. "Hydrazones in anion transporters: the detrimental effect of a second binding site". Organic & Biomolecular Chemistry (2021): https://doi.org/10.1039/D1OB01279G.
    10.1039/D1OB01279G
  8. Bernardo, Carina; Santos, Júlio; Costa, Céu; Tavares, Ana; Amaro, Teresina; Marques, Igor; Gouveia, Maria João; et al. "Estrogen receptors in urogenital schistosomiasis and bladder cancer: Estrogen receptor alpha-mediated cell proliferation". Urologic Oncology: Seminars and Original Investigations (2020): http://dx.doi.org/10.1016/j.urolonc.2020.04.022.
    10.1016/j.urolonc.2020.04.022
  9. Vieira, P.; Miranda, M.Q.; Marques, I.; Carvalho, S.; Chen, L.-J.; Howe, E.N.W.; Zhen, C.; et al. "Development of a Library of Thiophene-Based Drug-Like Lego Molecules: Evaluation of Their Anion Binding, Transport Properties, and Cytotoxicity". Chemistry - A European Journal 26 4 (2020): 888-899. http://www.scopus.com/inward/record.url?eid=2-s2.0-85077355482&partnerID=MN8TOARS.
    10.1002/chem.201904255
  10. Barendt, T.A.; Myers, W.K.; Cornes, S.P.; Lebedeva, M.A.; Porfyrakis, K.; Marques, I.; Félix, V.; Beer, P.D.. "The Green Box: An Electronically Versatile Perylene Diimide Macrocyclic Host for Fullerenes". Journal of the American Chemical Society 142 1 (2020): 349-364. http://www.scopus.com/inward/record.url?eid=2-s2.0-85077191640&partnerID=MN8TOARS.
    10.1021/jacs.9b10929
  11. Santinha, D.; Klopot, A.; Marques, I.; Ellis, E.; Jorns, C.; Johansson, H.; Melo, T.; et al. "Lipidomic analysis of human primary hepatocytes following LXR activation with GW3965 identifies AGXT2L1 as a main target associated to changes in phosphatidylethanolamine". Journal of Steroid Biochemistry and Molecular Biology 198 (2020): http://www.scopus.com/inward/record.url?eid=2-s2.0-85075763502&partnerID=MN8TOARS.
    10.1016/j.jsbmb.2019.105558
  12. Borissov, A.; Marques, I.; Lim, J.Y.C.; Félix, V.; Smith, M.D.; Beer, P.D.. "Anion Recognition in Water by Charge-Neutral Halogen and Chalcogen Bonding Foldamer Receptors". Journal of the American Chemical Society 141 9 (2019): 4119-4129. http://www.scopus.com/inward/record.url?eid=2-s2.0-85062360823&partnerID=MN8TOARS.
    10.1021/jacs.9b00148
  13. Spooner, M.J.; Li, H.; Marques, I.; Costa, P.M.R.; Wu, X.; Howe, E.N.W.; Busschaert, N.; et al. "Fluorinated synthetic anion carriers: experimental and computational insights into transmembrane chloride transport". Chemical Science 10 7 (2019): 1976-1985. http://www.scopus.com/inward/record.url?eid=2-s2.0-85061575971&partnerID=MN8TOARS.
    10.1039/C8SC05155K
  14. Lim, J.Y.C.; Marques, I.; Félix, V.; Beer, P.D.. "Chiral halogen and chalcogen bonding receptors for discrimination of stereo- and geometric dicarboxylate isomers in aqueous media". Chemical Communications 54 77 (2018): 10851-10854. http://www.scopus.com/inward/record.url?eid=2-s2.0-85053919812&partnerID=MN8TOARS.
    10.1039/c8cc06400h
  15. Marques, I.; Costa, P.M.R.; Miranda, M.Q.; Busschaert, N.; Howe, E.N.W.; Clarke, H.J.; Haynes, C.J.E.; et al. "Full elucidation of the transmembrane anion transport mechanism of squaramides using: In silico investigations". Physical Chemistry Chemical Physics 20 32 (2018): 20796-20811. http://www.scopus.com/inward/record.url?eid=2-s2.0-85051996986&partnerID=MN8TOARS.
    10.1039/c8cp02576b
  16. Lim, J.Y.C.; Marques, I.; Félix, V.; Beer, P.D.. "A Chiral Halogen-Bonding [3]Rotaxane for the Recognition and Sensing of Biologically Relevant Dicarboxylate Anions". Angewandte Chemie - International Edition 57 2 (2018): 584-588. http://www.scopus.com/inward/record.url?eid=2-s2.0-85042099756&partnerID=MN8TOARS.
    10.1002/anie.201711176
  17. Lim, Jason; Marques, Igor; Felix, Vitor; Beer, Paul. "Enantioselective anion recognition with chiral halogen bonding rotaxanes". Abstracts of Papers of the American Chemical Society (2018): https://publons.com/publon/21842192/.
  18. Busschaert, N.; Park, S.-H.; Baek, K.-H.; Choi, Y.P.; Park, J.; Howe, E.N.W.; Hiscock, J.R.; et al. "A synthetic ion transporter that disrupts autophagy and induces apoptosis by perturbing cellular chloride concentrations". Nature Chemistry 9 7 (2017): 667-675. http://www.scopus.com/inward/record.url?eid=2-s2.0-85020271391&partnerID=MN8TOARS.
    10.1038/nchem.2706
  19. Lim, J.Y.C.; Marques, I.; Félix, V.; Beer, P.D.. "Enantioselective Anion Recognition by Chiral Halogen-Bonding [2]Rotaxanes". Journal of the American Chemical Society 139 35 (2017): 12228-12239. http://www.scopus.com/inward/record.url?eid=2-s2.0-85028947083&partnerID=MN8TOARS.
    10.1021/jacs.7b06144
  20. Barendt, T.A.; Ferreira, L.; Marques, I.; Félix, V.; Beer, P.D.. "Anion- and Solvent-Induced Rotary Dynamics and Sensing in a Perylene Diimide [3]Catenane". Journal of the American Chemical Society 139 26 (2017): 9026-9037. http://www.scopus.com/inward/record.url?eid=2-s2.0-85022098350&partnerID=MN8TOARS.
    10.1021/jacs.7b04295
  21. Lim, J.Y.C.; Marques, I.; Thompson, A.L.; Christensen, K.E.; Félix, V.; Beer, P.D.. "Chalcogen Bonding Macrocycles and [2]Rotaxanes for Anion Recognition". Journal of the American Chemical Society 139 8 (2017): 3122-3133. http://www.scopus.com/inward/record.url?eid=2-s2.0-85014267552&partnerID=MN8TOARS.
    10.1021/jacs.6b12745
  22. Jason Y. C. Lim; Igor Marques; Vítor Félix; Paul D. Beer. "A Chiral Halogen-Bonding [3]Rotaxane for the Recognition and Sensing of Biologically Relevant Dicarboxylate Anions". Angewandte Chemie (2017): https://publons.com/publon/18486569/.
    10.1002/ANGE.201711176
  23. Edwards, S.J.; Marques, I.; Dias, C.M.; Tromans, R.A.; Lees, N.R.; Félix, V.; Valkenier, H.; Davis, A.P.. "Tilting and Tumbling in Transmembrane Anion Carriers: Activity Tuning through n-Alkyl Substitution". Chemistry - A European Journal 22 6 (2016): 2004-2011. http://www.scopus.com/inward/record.url?eid=2-s2.0-84956751493&partnerID=MN8TOARS.
    10.1002/chem.201504057
  24. Langton, M.J.; Marques, I.; Robinson, S.W.; Félix, V.; Beer, P.D.. "Erratum: Iodide recognition and sensing in water by a halogen-bonding ruthenium(II)-based rotaxane (Chemistry - A European Journal (2016) 22 (185-192))". Chemistry - A European Journal 22 10 (2016): 3203-3203. http://www.scopus.com/inward/record.url?eid=2-s2.0-84959450017&partnerID=MN8TOARS.
    10.1002/chem.201600267
  25. Figueira, F.; Marques, I.; Farinha, A.S.F.; Tomé, A.C.; Cavaleiro, J.A.S.; Silva, A.M.S.; Sessler, J.; Félix, V.; Tomé, J.P.C.. "Unprecedented Double aza-Michael Addition within a Sapphyrin Core". Chemistry - A European Journal 22 40 (2016): 14349-14355. http://www.scopus.com/inward/record.url?eid=2-s2.0-84988038622&partnerID=MN8TOARS.
    10.1002/chem.201602313
  26. Barendt, T.A.; Docker, A.; Marques, I.; Félix, V.; Beer, P.D.. "Selective Nitrate Recognition by a Halogen-Bonding Four-Station [3]Rotaxane Molecular Shuttle". Angewandte Chemie - International Edition 55 37 (2016): 11069-11076. http://www.scopus.com/inward/record.url?eid=2-s2.0-84978763335&partnerID=MN8TOARS.
    10.1002/anie.201604327
  27. Langton, M.J.; Marques, I.; Robinson, S.W.; Félix, V.; Beer, P.D.. "Iodide Recognition and Sensing in Water by a Halogen-Bonding Ruthenium(II)-Based Rotaxane". Chemistry - A European Journal 22 1 (2016): 185-192. http://www.scopus.com/inward/record.url?eid=2-s2.0-84954319666&partnerID=MN8TOARS.
    10.1002/chem.201504018
  28. Lim, J.Y.C.; Marques, I.; Ferreira, L.; Félix, V.; Beer, P.D.. "Enhancing the enantioselective recognition and sensing of chiral anions by halogen bonding". Chemical Communications 52 32 (2016): 5527-5530. http://www.scopus.com/inward/record.url?eid=2-s2.0-84964670224&partnerID=MN8TOARS.
    10.1039/c6cc01701k
  29. Timothy A. Barendt; Andrew Docker; Igor Marques; Vítor Félix; Paul D. Beer. "Selective Nitrate Recognition by a Halogen-Bonding Four-Station [3]Rotaxane Molecular Shuttle". Angewandte Chemie International Edition (2016): https://publons.com/publon/15109748/.
    10.1002/ANGE.201604327
  30. Mole, T.K.; Arter, W.E.; Marques, I.; Félix, V.; Beer, P.D.. "Neutral bimetallic rhenium(I)-containing halogen and hydrogen bonding acyclic receptors for anion recognition". Journal of Organometallic Chemistry 792 (2015): 206-210. http://www.scopus.com/inward/record.url?eid=2-s2.0-84938970634&partnerID=MN8TOARS.
    10.1016/j.jorganchem.2015.04.039
  31. Santos, M.M.; Marques, I.; Carvalho, S.; Moiteiro, C.; Félix, V.. "Recognition of bio-relevant dicarboxylate anions by an azacalix[2]arene[2]triazine derivative decorated with urea moieties". Organic and Biomolecular Chemistry 13 10 (2015): 3070-3085. http://www.scopus.com/inward/record.url?eid=2-s2.0-84924046681&partnerID=MN8TOARS.
    10.1039/c4ob02283a
  32. White, N.G.; Colaço, A.R.; Marques, I.; Félix, V.; Beer, P.D.. "Halide selective anion recognition by an amide-triazolium axle containing [2]rotaxane". Organic and Biomolecular Chemistry 12 27 (2014): 4924-4931. http://www.scopus.com/inward/record.url?eid=2-s2.0-84902827611&partnerID=MN8TOARS.
    10.1039/c4ob00801d
  33. Langton, M.J.; Robinson, S.W.; Marques, I.; Félix, V.; Beer, P.D.. "Halogen bonding in water results in enhanced anion recognition in acyclic and rotaxane hosts". Nature Chemistry 6 12 (2014): 1039-1043. http://www.scopus.com/inward/record.url?eid=2-s2.0-84911483734&partnerID=MN8TOARS.
    10.1038/nchem.2111
  34. Haynes, C.J.E.; Busschaert, N.; Kirby, I.L.; Herniman, J.; Light, M.E.; Wells, N.J.; Marques, I.; Félix, V.; Gale, P.A.. "Acylthioureas as anion transporters: The effect of intramolecular hydrogen bonding". Organic and Biomolecular Chemistry 12 1 (2014): 62-72. http://www.scopus.com/inward/record.url?eid=2-s2.0-84889034669&partnerID=MN8TOARS.
    10.1039/c3ob41522h
  35. Costa, P.J.; Marques, I.; Félix, V.. "Interaction of a calix[4]arene derivative with a DOPC bilayer: Biomolecular simulations towards chloride transport". Biochimica et Biophysica Acta - Biomembranes 1838 3 (2014): 890-901. http://www.scopus.com/inward/record.url?eid=2-s2.0-84891800918&partnerID=MN8TOARS.
    10.1016/j.bbamem.2013.11.021
  36. Marques, I.; Colaço, A.R.; Costa, P.J.; Busschaert, N.; Gale, P.A.; Félix, V.. "Tris-thiourea tripodal-based molecules as chloride transmembrane transporters: Insights from molecular dynamics simulations". Soft Matter 10 20 (2014): 3608-3621. http://www.scopus.com/inward/record.url?eid=2-s2.0-84899104491&partnerID=MN8TOARS.
    10.1039/c3sm52140k
  37. Busschaert, N.; Bradberry, S.J.; Wenzel, M.; Haynes, C.J.E.; Hiscock, J.R.; Kirby, I.L.; Karagiannidis, L.E.; et al. "Towards predictable transmembrane transport: QSAR analysis of anion binding and transport". Chemical Science 4 8 (2013): 3036-3045. http://www.scopus.com/inward/record.url?eid=2-s2.0-84880020795&partnerID=MN8TOARS.
    10.1039/c3sc51023a
  38. Moore, S.J.; Haynes, C.J.E.; González, J.; Sutton, J.L.; Brooks, S.J.; Light, M.E.; Herniman, J.; et al. "Chloride, carboxylate and carbonate transport by ortho-phenylenediamine- based bisureas". Chemical Science 4 1 (2013): 103-117. http://www.scopus.com/inward/record.url?eid=2-s2.0-84872089524&partnerID=MN8TOARS.
    10.1039/c2sc21112b
  39. Haynes, C.J.E.; Moore, S.J.; Hiscock, J.R.; Marques, I.; Costa, P.J.; Félix, V.; Gale, P.A.. "Tunable transmembrane chloride transport by bis-indolylureas". Chemical Science 3 5 (2012): 1436-1444. http://www.scopus.com/inward/record.url?eid=2-s2.0-84859336096&partnerID=MN8TOARS.
    10.1039/c2sc20041d
  40. Saggiomo, V.; Otto, S.; Marques, I.; Félix, V.; Torroba, T.; Quesada, R.. "The role of lipophilicity in transmembrane anion transport". Chemical Communications 48 43 (2012): 5274-5276. http://www.scopus.com/inward/record.url?eid=2-s2.0-84860794769&partnerID=MN8TOARS.
    10.1039/c2cc31825c
Journal issue
  1. Farid Chemat. "Special Issue: Computational Studies on the Development and Characterization of Pharmaceutical Materials". Molecules (2023): https://www.mdpi.com/journal/molecules/special_issues/Pharm_materials.
    Published • Invited editor
Magazine article
  1. Matthew J. Langton; Sean W. Robinson; Marques, Igor; Félix, Vítor; Paul D. Beer. "Halogen bonding in water results in enhanced anion recognition in acyclic and rotaxane hosts", research@ua, 2015, https://proa.ua.pt/index.php/researchua/issue/view/669.
Preprint
  1. Bak, Krzysztof M.; Marqes, Igor; Kuhn, Heike; Christensen, Kirsten; Félix, Vítor; Beer, Paul D.. "Fullerene functionalized halogen bonding heteroditopic hosts for ion-pair recognition". 2023. http://dx.doi.org/10.26434/chemrxiv-2023-lqjxf-v2.
    10.26434/chemrxiv-2023-lqjxf-v2
  2. Martínez-Crespo, Luis; Halgreen, Lau; Soares, Márcio; Marques, Igor; Félix, Vítor; Valkenier, Hennie. Corresponding author: Valkenier, Hennie. "Hydrazones in anion transporters: The detrimental effect of a second binding site". 2021. http://dx.doi.org/10.26434/chemrxiv-2021-18gpl-v2.
    10.26434/chemrxiv-2021-18gpl-v2
Thesis / Dissertation
  1. Marques, Igor. "Anion transmembrane transport by synthetic molecules: a molecular modelling investigation". PhD, Universidade de Aveiro, 2018. http://hdl.handle.net/10773/24065.
  2. Marques, Igor. "Molecular modelling of transmembranar transporters for chloride". Master, Universidade de Aveiro, 2011. http://hdl.handle.net/10773/7403.

Other

Other output
  1. Replication Data for: Self-supporting hyaluronic acid-functionalised G-quadruplex based perfusable multicomponent hydrogels embedded in photocrosslinkable matrices for bioapplications. Replication Data for: Self-supporting hyaluronic acid-functionalised G-quadruplex based perfusable multicomponent hydrogels embedded in photocrosslinkable matrices for bioapplications. 2023. Vera Sousa; Adérito J. R. Amaral; Castanheira, Edgar J.; Marques, Igor; João M. M. Rodrigues; Félix, Vítor; João Borges; Mano, Joao F.. https://dunas.ua.pt/dataset.xhtml?persistentId=doi:10.48527/BNBQJY.
    10.48527/BNBQJY
  2. Hydrazones in anion transporters: The detrimental effect of a second binding site. 2021. Martínez-Crespo, Luis; Halgreen, Lau; Soares, Márcio; Marques, Igor; Félix, Vítor; Valkenier, Hennie. https://zenodo.org/record/5338349.
    10.5281/zenodo.5338349
Activities

Oral presentation

Presentation title Event name
Host (Event location)
2013/04/18 Anion Transmembrane Transport Mediated by Synthetic Molecules: Molecular Modelling Insights X CICECO Meeting
Universidade de Aveiro - CICECO (Aveiro, Portugal)
2012/01/22 Molecular Dynamic studies on the transmembranar anion transport mediated by synthetic carriers 495. WE-Heraeus-Seminar on Frontiers in Biomolecular Simulation - Modeling Processes on a Large Scale
Wilhelm und Else Heraeus-Stiftung (Bad Honnef, Germany)

Supervision

Thesis Title
Role 		Degree Subject (Type)
Institution / Organization
2022/09/21 - Current Ion recognition by interlocked supramolecular receptors containing Halogen and Chalcogen donors: A molecular modelling study
Co-supervisor of Bernardo Gens Paciência Machado
 Biotecnologia (Master)
Universidade de Aveiro, Portugal
2021/10 - 2023/07/03 Molecular Modelling - Inhibition of ß-amyloid receptors: an investigation by molecular simulation methods
Co-supervisor of Joel José Pereira Santos
 Bioquímica (Master)
Universidade de Aveiro, Portugal
2021/03 - 2022/07/25 Modelação Molecular - Reconhecimento e transporte transmembranar de espécies iónicas por recetores sintéticos
Co-supervisor of Karina Eliane Pereira dos Santos Domiciano
 Bioquímica (Degree)
Universidade de Aveiro, Portugal
2020/09 - 2021/12/02 Molecular Modelling - Molecular modelling of chloride recognition and transmembrane transport by hydrazone-based synthetic receptors
Co-supervisor of Márcio Miguel da Silva Soares
 Bioquímica (Master)
Universidade de Aveiro, Portugal
2021/03 - 2021/07/14 Molecular Modelling - Interaction of Parkinson drugs with phospholipid membranes
Co-supervisor of Mariana Tomás de Carvalho
 Bioquímica (Degree)
Universidade de Aveiro, Portugal
2021/03 - 2021/07/14 Molecular Modelling - Anion Transmembrane Transport by Synthetic Molecules
Co-supervisor of Pedro Filipe Carneiro Venâncio
 Biotecnologia (Degree)
Universidade de Aveiro, Portugal
2021/03 - 2021/07/14 Molecular Modelling - Interaction of Parkinson drugs with phospholipid membranes
Co-supervisor of Catarina Paz da Fonseca
 Biotecnologia (Degree)
Universidade de Aveiro, Portugal

Event organisation

Event name
Type of event (Role) 		Institution / Organization
2013/12/06 - 2013/12/07 National Meeting on Cell Signalling – SINAL2013 (2013/12/06 - 2013/12/07)
Conference (Member of the Organising Committee)
 Universidade de Aveiro, Portugal
2010/03/11 - 2010/03/13 First National Days of Biomedical Sciences (2010/03/11 - 2010/03/13)
Conference (Member of the Organising Committee)
 Universidade de Aveiro, Portugal
2010/02/04 - 2010/02/06 Effective Medical Writing and Communication (2010/02/04 - 2010/02/06)
Workshop (Member of the Organising Committee)
 Universidade de Aveiro, Portugal

Event participation

Activity description
Type of event 		Event name
Institution / Organization
2023/05/07 - 2023/05/07 Fundamentals of Management by University of California, Irvine - Coursera On-Line Course https://www.coursera.org/account/accomplishments/certificate/8HX4LL4GV35Q
Other
 Fundamentals of Management by University of California, Irvine
Coursera, United States
2023/04/26 - 2023/04/26 Machine Learning with ChatGPT: Image Classification Model by Coursera Project Network https://www.coursera.org/account/accomplishments/certificate/ZC8XJWZ5MWTR
Other
 Machine Learning with ChatGPT: Image Classification Model
Coursera, United States
2023/04/26 - 2023/04/26 Project Management: The Basics for Success by University of California, Irvine - Coursera On-Line Course https://www.coursera.org/account/accomplishments/certificate/Z28QLC94BYCU
Other
 Project Management: The Basics for Success by University of California, Irvine
Coursera, United States
2022/12/05 - 2022/12/05 Validar o plágio usando a ferramenta Ouriginal (Validate plagiarism using the Ouriginal tool)
Workshop
 Programa de Formação e Atualização Pedagógica
Universidade de Aveiro, Portugal
2022/09/29 - 2022/09/29 Module 6 - Hybrid Quantum Mechanics/Molecular Mechanics (https://indico.eurocc.fccn.pt/event/32/) QM/MM methods allow the study of chemical reactions in large systems with great accuracy. This hybrid approach allows the study of the catalytic site with quantum mechanics, while the rest of the system is treated with classical molecular mechanics. This module will introduce the basics of QM/MM simulations in the study of biomolecules using HPC resources.
Workshop
 Curso UCIBIO
REQUIMTE Unidade de Ciências Biomoleculares Aplicadas, Portugal
2022/09/28 - 2022/09/28 Module 5 - Molecular Dynamics (https://indico.eurocc.fccn.pt/event/31/) Molecular Dynamics simulations enable the study of the dynamic properties of biological systems through time with atomistic detail. In this module, researchers will learn how to take advantage of HPC and GPU resources to simulate the interaction between a potential drug-like molecule and an enzyme of pharmacological interest at the nanosecond to microsecond time scale.
Workshop
 Curso UCIBIO
REQUIMTE Unidade de Ciências Biomoleculares Aplicadas, Portugal
2022/09/27 - 2022/09/27 Module 0 - Introduction to HPC (https://indico.eurocc.fccn.pt/event/30/) Online hand-on tutorial on which users will learn how to use the INCD HPC cluster.
Workshop
 Curso UCIBIO
REQUIMTE Unidade de Ciências Biomoleculares Aplicadas, Portugal
2022/09/27 - 2022/09/27 Module 4 - Structure-based Virtual Screening (https://indico.eurocc.fccn.pt/event/30/) Protein-ligand docking is applied to screen virtual databases of millions of compounds predicting ligand's binding properties to specific biomolecular targets of interest. In this module, researchers will learn how to prepare large virtual screening runs using protein-ligand docking tools taking advantage of HPC resources to screening thousands or millions of molecules.
Workshop
 Curso UCIBIO
REQUIMTE Unidade de Ciências Biomoleculares Aplicadas, Portugal
2022/05/11 - 2022/05/12 FAIRmat Tutorial 4: NOMAD Oasis and FAIR Data Collaboration and Sharing (https://www.fairmat-nfdi.eu/events/fairmat-tutorial-4/tutorial-4-home) How to get started with NOMAD Oasis and adapt it to different research fields.
Workshop
 FAIRmat hands-on tutorial series
Consortium FAIRmat, Germany
2022/04/06 - 2022/04/07 FAIRmat Tutorial 3: Introduction to the Artificial-Intelligence Toolkit (https://www.fairmat-nfdi.eu/events/fairmat-tutorial-3/tutorial-3-home) This tutorial is dedicated to the NOMAD artificial-intelligence (AI) toolkit, the platform for running (jupyter) notebooks to analyse with AI tools the data contained in the NOMAD Archive.
Workshop
 FAIRmat hands-on tutorial series
Consortium FAIRmat, Germany
2022/02/25 - 2022/02/25 Research Data Management and Sharing by The University of North Carolina at Chapel Hill & The University of Edinburgh - Coursera On-Line Course https://www.coursera.org/account/accomplishments/certificate/SHNRT7YUQZGM
Other
 Research Data Management and Sharing by The University of North Carolina at Chapel Hill & The University of Edinburgh
Coursera, United States
2022/02/09 - 2022/02/10 FAIRmat Tutorial 1: Publish and Explore Data with NOMAD (https://www.fairmat-nfdi.eu/events/fairmat-tutorial-1/tutorial-1-home) This tutorial is dedicated to FAIR data management of materials science data based on the NOMAD platform.
Workshop
 FAIRmat hands-on tutorial series
Consortium FAIRmat, Germany
2021/11/28 - 2021/11/28 Materials Data Sciences and Informatics by Georgia Institute of Technology - Coursera On-Line Course https://www.coursera.org/account/accomplishments/certificate/TCMZYJ67ATHH
Other
 Materials Data Sciences and Informatics by Georgia Institute of Technology
Coursera, United States
2021/11/16 - 2021/11/16 Git for Developers Using Github by Coursera Project Network https://www.coursera.org/account/accomplishments/certificate/2RW977AQY243
Other
 Git for Developers Using Github by Coursera Project Network
Coursera, United States
2021/11/07 - 2021/11/07 SARS-CoV-2 Protein Modeling and Drug Docking by Coursera Project https://www.coursera.org/account/accomplishments/certificate/A8LTY757G6EY
Other
 SARS-CoV-2 Protein Modeling and Drug Docking by Coursera Project Network
Coursera, United States
2021/01/09 - 2021/01/09 AI For Everyone by DeepLearning.AI - Coursera On-Line Course https://www.coursera.org/account/accomplishments/certificate/QT68B2PH7P2A
Other
 AI For Everyone by DeepLearning.AI
Coursera, United States
2021/01/09 - 2021/01/09 Machine Learning by Stanford University - Coursera On-Line Course https://www.coursera.org/account/accomplishments/certificate/JKH3R9WJSYCC
Other
 Machine Learning by Stanford University
Coursera, United States

Ad Hoc journal article review

Journal title (ISSN) Publisher
2024/03/17 - 2024/03/26 Computational and Theoretical Chemistry (2210-2728) Elsevier
2024/03/08 - 2024/03/11 Microchemical Journal (0026265X) Elsevier
2023/10/03 - 2023/10/03 Intelligent Pharmacy (2949-866X) Elsevier
2023/04/28 - 2023/05/01 Journal of Open Source Software (2475-9066) Journal of Open Source Software
2023/01/08 - 2023/01/08 RSC Advances (2046-2069) Royal Society of Chemistry
2022/11/18 - 2022/11/18 RSC Advances (2046-2069) Royal Society of Chemistry
2021/10/18 - 2021/10/21 Computational and Structural Biotechnology Journal (2001-0370) Elsevier
2020/02/21 - 2020/02/21 RSC Advances (2046-2069) Royal Society of Chemistry
2020/01/12 - 2020/01/12 RSC Advances (2046-2069) Royal Society of Chemistry
2019/11/21 - 2019/11/21 RSC Advances (2046-2069) Royal Society of Chemistry

Consulting

Activity description Institution / Organization
2022/08/04 - 2022/08/24 Book Proposal Review "Computational Studies on Molecules to Materials" Taylor & Francis Group LLC, United States

CRC Press, United States

Course / Discipline taught

Academic session Degree Subject (Type) Institution / Organization
2023/05/22 - 2023/05/29 Laboratório de Computação e Visualização Científica (Computational and Scientific Visualization Laboratory) Engenharia Informática (Mestrado integrado) Universidade de Aveiro, Portugal
2023/02/13 - 2023/05/05 Bioinformática e Estrutura Molecular (Bioinformatics and Molecular Structure) Bioquímica (Licenciatura) Universidade de Aveiro, Portugal
2023/03/01 - 2023/03/01 Química Computacional (Computational Chemistry) Química (Mestrado) Universidade de Aveiro, Portugal
2022/03/16 - 2022/03/23 Química Computacional (Computational Chemistry) Química (Mestrado) Universidade de Aveiro, Portugal

Interview (newspaper / magazine)

Activity description Newspaper / Forum
2015/04/13 Química Criada uma supermolécula que é mais forte do que a água É composta por duas partes – uma argola e um haltere – que agarram facilmente dentro da água átomos como o cloro ou o iodo. Esta nova molécula foi construída com a participação de dois cientistas portugueses. Público
2015/01/06 Vítor Félix and Igor Marques article on Nature Chemistry cover CICECO news
2014/12/22 Investigadores da UA e de Oxford criam macromolécula capaz de reconhecer halogenetos em água Jornal - Universidade de Aveiro

Mentoring / Tutoring

Topic Student name
2020/02 - 2020/10 Molecular Modelling - Determination of binding enthalpy in a host-host system Pedro Ramos de Sequeira Amaral (BSc student)
2018/07 - 2019/12 Molecular recognition of biologically relevant anions: a theoretical investigation Margarida Sofia Quintanilha Miranda (PhD candidate)
2015/06 - 2019/12 Molecular Modelling - Anion Transmembrane Transport by Synthethic Molecules Pedro Miguel Rocha Cardoso Nunes da Costa (MSc fellow)
2017/09 - 2018/06 Molecular Modelling - Anion Transmembrane Transport by Synthethic Molecules Margarida Sofia Quintanilha Miranda (MSc fellow)
2017/09 - 2018/06 Molecular Modelling - Anion Transmembrane Transport by Synthethic Molecules Mara Ivone Santos Rentroia (MSc student)
2017/09 - 2018/06 Molecular Modelling - Anion Transmembrane Transport by Synthethic Molecules Vânia Rafaela Oliveira de Sousa (MSc student)
2016/09 - 2017/07 Molecular Modelling - Anion Transmembrane Transport by Synthethic Molecules Margarida Sofia Quintanilha Miranda (MSc student)
2015/06 - 2017/06 Molecular Modelling - Impact of Candida albicans seryl-tRNA synthetase S197L mutation Liliana Sofia Baptista Ferreira (MSc fellow)
2016/03 - 2016/08 Molecular Modelling of Norovirus 3CL protease inhibition by a oxadiazole-based covalent-bound compound José Vítor Correia Rendeiro Vieira (BSc student)
2015/09 - 2016/06 Molecular Modelling - Anion Transmembrane Transport by Synthethic Molecules Joana Margarida Teles Serrano (MSc student)

Other jury / evaluation

Activity description Institution / Organization
2023/10/12 - 2023/10/12 Poster Session I - Jornadas CICECO 2023 Universidade de Aveiro CICECO, Portugal
2022/07/20 - 2022/07/20 Arguer for the BSc Degree Project in Biochemistry "Desenho computacional de proteínas para recuperação de fármacos de águas residuais", by Raúl Lago Saavedra (Department of Chemistry) Universidade de Aveiro, Portugal