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Sandra CC Nunes obtained her degree in Industrial Chemistry from the University of Coimbra (UC) in 1998, her Master’s in Chemistry, specializing in Quality Control, in 2003 and her PhD in Chemical Thermodynamics in 2008. Her teaching roles include assistant professor at UC (2003/2004) and high school teacher in Coimbra (2002-2003, 2009-2010). She was a grant holder in FCT projects (2008/2009, 2010/2011). From 2011 to 2018, she was a postdoctoral researcher at the Coimbra Chemistry Center (CQC) in the Macromolecules, Colloids, and Photochemistry group, now Soft Matter. Since 2019, she has held a research position at CQC and collaborates on teaching in the Chemistry Department. During her master’s and PhD, her research focused on polymorphic forms of pharmaceutical molecules, using advanced experimental techniques, such as polarized light thermomicroscopy (PLTM), differential scanning calorimetry (DSC), solution calorimetry, vaporization/sublimation calorimetry, and isothermal titration calorimetry (ITC). She also applied infrared spectroscopy (FTIR) and ab initio electronic structure calculations, building significant expertise in these techniques. In her postdoctoral research at CQC, funded by FCT, Sandra Nunes focused on developing coarse-grained models and applying Monte Carlo simulations to study polyelectrolyte systems. Her work emphasized compaction, confinement, crowding, ionic condensation, and membrane/surface interactions, crucial for understanding macromolecular behavior in various environments like colloidal solutions and biological media. Her research also includes molecular dynamics simulations, a powerful tool to explore macromolecular behavior across biomedical applications and environmental remediation. Her skills in simulating and modeling host-guest interactions in colloidal and macromolecular systems and in reaction mechanism studies through electronic structure calculations position her as an expert at the intersection of computational and experimental chemistry. Her publications reflect considerable expertise in intermolecular interactions in macromolecular and colloidal systems. Beyond her direct contributions to macromolecule and colloid research, she has shown an interdisciplinary and applied approach, contributing to address challenges like bacterial resistance and antiviral threats with photoactive materials, as well as in environmental pollutant removal. Her innovative role as a researcher is highlighted by her participation in 11 funded projects and 12 additional funding applications, demonstrating her commitment to securing competitive funding. She is currently involved in two high-impact projects: 3BBBioprinting, which focuses on “3D-bioprinting of the blood-brain barrier for modeling lipid nanoparticle access to brain tumors,” and NANOPEP, which targets the calcitonin pathway with peptide-guided nanoparticles for glioblastoma treatment. These projects demonstrate her expertise in impactful biomedical areas and her valuable international collaborations with researchers in Norway, Sweden, Spain, Turkey, Colombia, and Estonia, resulting in joint publications and project submissions. In terms of academic impact, Sandra CC Nunes has published 51 peer-reviewed articles, contributed to 5 book chapters, and holds an international patent. She has presented her work at 63 conferences and serves as a reviewer for several scientific journals. Three of her articles have been featured on the covers of international journals, underscoring the excellence and innovation of her research. Her teaching spans General Chemistry, Analytical Chemistry, Laboratory Chemistry, Computational Chemistry, Introduction to Research and Development, and Experimental Methods in Forensic Chemistry. She has also supervised 18 undergraduate and master’s students, demonstrating her commitment to training the next generation of scientists.
Identification

Personal identification

Full name
Sandra Nunes

Citation names

  • Nunes, Sandra
  • Sandra C C Nunes

Author identifiers

Ciência ID
5917-7897-A825
ORCID iD
0000-0002-3060-5719

Email addresses

  • snunes@qui.uc.pt (Professional)

Addresses

  • Departamento de Química da Universidade de Coimbra, Rua Larga, 3004-535, Coimbra, Coimbra, Portugal (Professional)

Websites

Knowledge fields

  • Exact Sciences - Chemical Sciences - Physical Chemistry
  • Exact Sciences - Physical Sciences - Chemical Physics
  • Exact Sciences - Chemical Sciences - Physical Chemistry

Languages

Language Speaking Reading Writing Listening Peer-review
English Upper intermediate (B2) Proficiency (C2) Proficiency (C2) Proficiency (C2) Proficiency (C2)
Portuguese (Mother tongue)
French Beginner (A1) Beginner (A1) Beginner (A1) Beginner (A1) Beginner (A1)
Education
Degree Classification
2008/11/20
Concluded
Doutoramento em Química (Doutoramento)
Major in Termodinâmica Química
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
"Contribuição para o estudo da estrutura de antagonistas adrenérgicos-beta" (THESIS/DISSERTATION)
Aprovada com distinção e louvor por unanimidade
2003/04/10
Concluded
Química (Mestrado)
Major in Controlo Químico da Qualidade
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
Muito Bom
1998/12/10
Concluded
Química Industrial (Licenciatura)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
15
Affiliation

Science

Category
Host institution
Employer
2019/01/02 - Current Researcher (Research) Universidade de Coimbra Centro de Química de Coimbra, Portugal
Universidade de Coimbra Centro de Química de Coimbra, Portugal
2018/10/01 - 2019/01/01 Postdoc (Research) Fundação para a Ciência e a Tecnologia, Portugal
Universidade de Coimbra Centro de Química de Coimbra, Portugal
2011/05/01 - 2017/11/30 Postdoc (Research) Fundação para a Ciência e a Tecnologia, Portugal
Universidade de Coimbra Centro de Química de Coimbra, Portugal

Teaching in Higher Education

Category
Host institution
Employer
2003/10/01 - 2004/07/31 Tutor (University Teacher) Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
Universidade de Coimbra Departamento de Química, Portugal

Others

Category
Host institution
Employer
2009/12/01 - 2010/06/17 Docência no ensino básico e secundário Escola Secundária com 3º ciclo D. Dinis, Portugal
2002/10/01 - 2003/08/31 Docência no ensino básico e secundário Escola E.B. 2,3 Inês de Castro , Portugal
1999/02/01 - 1999/07/01 Estágio SIVAL, Sociedade Industrial da Várzea, Portugal
Projects

Grant

Designation Funders
2018/03/01 - 2018/09/30 project POCI-01-0145-FEDER-007630
POCI-01-0145-FEDER-007630
Invited Scientist Fellow
Universidade de Coimbra Centro de Química de Coimbra, Portugal
Fundação para a Ciência e a Tecnologia
Concluded

Contract

Designation Funders
2023 - Current NANOPEP- “Targeting the calcitonin pathway with peptide-guided nanoparticles for glioblastoma treatment”
2022.06174.PTDC
Researcher
Universidade de Coimbra, Portugal
Fundação para a Ciência e a Tecnologia
Ongoing
2022/02 - Current NanoLIP - Nanopartículas lipídicas sólidas para o tratamento de tumores cerebrais
181224
Researcher
Comissão de Coordenação e Desenvolvimento Regional do Centro
Ongoing
2019/10/15 - Current Synthesis of bimodal molecules for photodynamic inactivation of multidrug-resistant bacteria by dual therapy
PTDC/QUI-OUT/27996/2017
Researcher
Ongoing
2016/07/01 - 2019/06/30 Dual nanostructured lipid carriers as a multifunctional platform for brain tumor therapy
PTDC/MHC-CED/2658/2014
Researcher
Concluded
2008 - 2012 Thermal reactivity and optically controlled photochemistry of three-membered ring nitrogen containing compounds, as probed by matrix-isolation infrared spectroscopy, differential scanning calorimetry and quantum chemical calculations
PTDC/QUI/71203/2006
Researcher
Universidade de Coimbra Centro de Química de Coimbra, Portugal
Fundação para a Ciência e a Tecnologia
Concluded
2010/09/01 - 2011/04/30 Interactions in polyelectrolyte complexes: simulation and experiment
Post-doc Fellow
Universidade de Coimbra, Portugal
Fundação para a Ciência e a Tecnologia
Concluded
2008/12/01 - 2009/11/30 Effects of molecular kinetics and thermodynamics occupation in the interaction of amphiphilic molecules with proteins and biological membranes
PTDC/QUI/64565/2006
Research Fellow
Universidade de Coimbra Centro de Química de Coimbra, Portugal
Fundação para a Ciência e a Tecnologia
Concluded

Other

Designation Funders
2024 - Current 3D-bioprinting of blood brain barrier for modeling lipid nanoparticle access to brain tumors
PCT/IB2020/061452
Researcher
Universidade de Coimbra, Portugal
UC by Santander Universidades
Ongoing
2022 - 2022 Characterization of antibacterial molecules through electronic structure calculations and computational learning methods
2022.56990.CPCA.A0
Principal investigator
Universidade de Coimbra, Portugal
Fundação para a Ciência e a Tecnologia
2022 - 2022 Carbohydrate-templated structures for detection and removal of water pollutants
2022.57089.CPCA.A0
Researcher
Universidade de Coimbra, Portugal
Fundação para a Ciência e a Tecnologia
Concluded
2020 - 2020 Design and optimization of DNA nanostructures to deliver antimicrobial agentes
CPCA/A00/7094/2020
Principal investigator
Universidade de Coimbra, Portugal
Fundação para a Ciência e a Tecnologia
Concluded
Outputs

Publications

Book chapter
  1. Cova, Tânia; Nunes, Sandra; Vitorino, Carla; Ferreira, Márcio; Rondon-Villarreal, Paola; Pais, Alberto. "In silico approaches for polymeric nanocomposites". In In-Silico Approaches to Macromolecular Chemistry, 503-531. Elsevier, 2023.
    10.1016/b978-0-323-90995-2.00010-2
  2. Cova, Tânia F.G.G.; Nunes, Sandra C.C.; Pais, Alberto A.C.C.. "Artificial intelligence to speed up active compounds screening". In New Insights Into Glioblastoma, 271-284. Elsevier, 2023.
    10.1016/b978-0-323-99873-4.00002-5
  3. Cova, Tânia; Vitorino, Carla; Ferreira, Márcio; Nunes, Sandra; Rondon-Villarreal, Paola; Pais, Alberto. "Artificial Intelligence and Quantum Computing as the Next Pharma Disruptors". In Artificial Intelligence in Drug Design, 321-347. Springer US, 2022.
    10.1007/978-1-0716-1787-8_14
  4. Nunes, Sandra. "Modelling and Simulation of Nanosystems for Delivering Drugs to the Brain". In Nanoparticles for Brain Drug Delivery. New York: Jenny Stanford Publishing, 2021.
    Published
  5. Cova, Tânia F.; Nunes, Sandra C.; Milne, Bruce F.; Jorge, Andreia F.; Pais, Alberto C.. "Modeling Soft Supramolecular Nanostructures by Molecular Simulations". In Molecular Dynamics. InTech, 2018.
    10.5772/intechopen.74939
Conference paper
  1. Almeida Joao A S; Nunes, Sandra; Dias, Rita S; Pais, Alberto A. C. C.. "Cationic Systems composed by single-tail and gemini surfactants. A combined MD and MC simulation study". Paper presented in 4th Iberian Meeting on Colloids and Interfaces, RICI4, Porto, 2011.
    Published
Conference poster
  1. Maria Mendes; Cova, Tânia F. G. G.; Nunes, Sandra; Vitorino, Carla; Alberto A. C. C. Pais. "Integrating Machine Learning and Molecular Simulations to Enhance Cell-Penetrating Peptide-Modified Nanoparticles". Paper presented in BIOPOL-9th International Conference on Bio-based and Biodegradable Polymers, 2024.
  2. Maria J. S. Esteves; Cova, Tânia F. G. G.; Alberto A. C. C. Pais; Nunes, Sandra. Corresponding author: Nunes, Sandra. "Antibiotics: identification and characterization using machine learning as a playground". Paper presented in RICIX- 10th Iberian Meeting on Colloids and Interfaces, 2024.
  3. Mendes, Maria; Vitorino, Carla; Nunes, Sandra; Cova, Tânia F. G. G.; Alberto A. C. C. Pais. "Surface matters: The delivery dilemma using lipid nanoparticles in glioblastoma". Paper presented in RICIX- 10th Iberian Meeting on Colloids and Interfaces, 2024.
  4. Nunes, Sandra; Cova, Tânia F. G. G.; Alberto A. C. C. Pais. Corresponding author: Nunes, Sandra. "DNA-based nanocages: shape and electrostatics". Paper presented in RICIX- 10th Iberian Meeting on Colloids and Interfaces, 2024.
  5. Ana R. Nossa; Cova, Tânia F. G. G.; Nunes, Sandra; Alberto A. C. C. Pais. "Characterization of PFASs using machine learning and electronic structure calculations". Paper presented in RICIX- 10th Iberian Meeting on Colloids and Interfaces, 2024.
  6. Nunes, Sandra; Cova, Tânia F. G. G.; Alberto A. C. C. Pais. "Exploring Molecular Descriptors for Mycotoxin Identification and Characterization through Machine Learning". Paper presented in RICIX- 10th Iberian Meeting on Colloids and Interfaces, 2024.
  7. Nunes, Sandra; Cova, Tânia F. G. G.; Ana Luísa C. Ferreira; Pais, A.A.C.C.. "DNA Nanostructures as Antimicrobial Drug Nanocarriers: A Molecular Dynamics Study". Paper presented in 8th Portuguese Young Chemists Meeting, 8PYCheM, Vila Real, Portugal, 17-19 May 2023, 2023.
  8. Cova, Tânia F. G. G.; Nunes, Sandra; Soraia Assis; Alberto A. C. C. Pais. Corresponding author: Cova, Tânia F. G. G.. "Characterizing Emerging Psychoactive Drugs by Mining Chemical Data and using Molecular Simulations". Paper presented in 8th Portuguese Young Chemists Meeting, 8PYCheM, Vila Real, Portugal, 17-19 May 2023, 2023.
  9. Dário Cartaxo; Francisco Fonseca; Ana Patrício; Nunes, Sandra; Cova, Tânia F.G.G.; Alberto A. C. C. Pais. "Molecular Descriptors for the Characterization of Antibiotics: Combining Machine Learning and Ab Initio Calculations". Paper presented in 8th Portuguese Young Chemists Meeting, 8PYCheM, Vila Real, Portugal, 17-19 May 2023, 2023.
  10. Susana M. M. Lopes; Benzi, Alice; Nunes, Sandra; Alberto A. C. C. Pais; Bianchi, Lara; Tavani, Cinzia; Petrillo, Giovanni; Pinho e Melo, Teresa M. V. D.. Corresponding author: Susana M. M. Lopes. "Reactivity of Ethyl Nitrosoacrylate toward Pyrrole, Indole and Pyrrolo[3,2-c]carbazole: An Experimental and Theoretical Study". Paper presented in 14th National Organic Chemistry Meeting & 7th National Medicinal Chemistry Meeting, Lisboa, Portugal, 20-22 April 2022, 2022.
  11. Cova, Tânia F. G. G.; Nunes, Sandra; Vitorino, Carla; Alberto A. C. C. Pais. "Computational modeling of drug recognition by cyclodextrin-based complexes". Paper presented in 14ENQF - 14 Encontro Nacional de Química Física, 2021.
  12. Cova, Tânia Firmino Guerra Guerreiro da; Nunes, Sandra; Pais, A. A. C. C.. "Modeling of drug recognition by cyclodextrin-based nanostructures: a computational approach". Paper presented in International conference on medical, biological and pharmaceutical sciences, Cape Town, South Africa, 2019.
  13. Cobo, Airam; Bento, Daniel; Cova, Tânia Firmino Guerra Guerreiro da; Nunes, Sandra; Valente, Artur; Vitorino, Carla; Pais, A. A. C. C.. "PVA-NLC films for transdermal drug delivery". Paper presented in RICI8 – 8th Iberian Meeting on Colloids and Interfaces, Aveiro, Portugal, 2019.
  14. Nunes, Sandra; Cova, Tânia Firmino Guerra Guerreiro da; Pais, A. A. C. C.. "Monte Carlo Simulations on biological inspired systems: the role of electrostatics". Paper presented in Okinawa Colloids, Okinawa, Japan, 2019.
  15. Cova, Tânia Firmino Guerra Guerreiro da; Nunes, Sandra; Pais, A. A. C. C.. "Volume and substituent effects in molecular recognition: a step forward in modulating soft supramolecular nanostructures by free energy calculations". Paper presented in XIII Encontro Nacional de Química-Física (II Simpósio de Química Computacional), 2018.
  16. Mendes, Maria; Nunes, Sandra; Sousa, João; Pais, A. A. C. C.; Vitorino, Carla. "Expanding Transdermal Delivery with Lipid Nanoparticles: A New Drug-in-NLC-in-Adhesive Design". Paper presented in XII Spanish-Portuguese Conference on Controlled Drug Delivery, Coimbra, Portugal, 2018.
  17. Cova, Tânia Firmino Guerra Guerreiro da; Nunes, Sandra; Pais, A. A. C. C.. "The concerted action involving conformation and desolvation that makes water- soluble bambusurils unique anion cages". Paper presented in VII Iberian Meeting on Colloids and Interfaces (RICI7) Madrid, 2017.
  18. Tavares, Nélia; Serra, M.E.S.; Nunes, Sandra; Murtinho, Dina; Pais, A. A. C. C.; Pinho e Melo, T.M.V.D.. "d-Penicillamine Thiazolidines in the Enantiosselective Alkylation of Aldehydes: Catalytic Scope and Coordination Studies". Paper presented in III Simpósio Iberoamericano de Química Orgânica, Porto, 2016.
  19. Cova, Tânia Firmino Guerra Guerreiro da; Nunes, Sandra; Pinho e Melo, T.M.V.D.; Pais, A. A. C. C.. "Properties and patterns in host-guest systems: A closer look at glycoluril-based hosts for anions". Paper presented in XII Encontro Nacional de Química-Física/I Simpósio de Química Computacional, 2016.
  20. Nunes, Sandra; Tavares, Nélia C.T.; Cova, Tânia Firmino Guerra Guerreiro da; Murtinho, Dina; Serra, M.E.S.; Pinho e Melo, T.M.V.D.; Pais, A. A. C. C.. "Molecular Dynamic Studies on new substituted thiazolidines". Paper presented in XII Encontro Nacional de Química-Física/I Simpósio de Química Computacional, 2016.
  21. Nunes, Sandra; Pais, A. A. C. C.. "Polarization in responsive charged surfaces: Adsorption of polyelectrolytes and polyplexes". Paper presented in XII Encontro Nacional de Química-Física/I Simpósio de Química Computacional, 2016.
  22. Nunes, Sandra; Jorge, Andreia F.; Pais, A. A. C. C.. "Interaction between polyelectrolytes and oppositely charged surfaces mediated by condensing agents". Paper presented in 20th International Symposium on Surfactants in Solution, SIS2014, Coimbra, Portugal, 2014.
  23. Nunes, Sandra; J. A. S. Almeida; Dias, Rita; Pais, A. A. C. C.. "A Coarse-grained approach to the interaction of gemini surfactants with charged model membranes". Paper presented in 25th European Colloid and Interface Society meeting (ECIS 2011) Berlim, 2011.
  24. Nunes, Sandra; J. A. S. Almeida; Dias, Rita; Pais, A. A. C. C.. "Interaction of cationic gemini surfactants with charged membranes: a coarse-grained study into the role of excluded volume and electrostatics". Paper presented in 4th Iberian Meeting on Colloids and Interfaces (RICI4) Porto, 2011.
  25. Nunes, Sandra; Rita S. Dias; Pais, A. A. C. C.. "Monte Carlo simulations of biologically relevant systems. A coarse grained approximation". Paper presented in SEMANA DA CIÊNCIA E DA TECNOLOGIA 2010-Descobrir a ciência na FCTUC, Coimbra, 2010.
  26. Nunes, Sandra; A. J. L. Jesus; M. J. Moreno; M. E. S. Eusébio. "A contribution for the interpretation of the conformational preferences of isolated alpha, alpha-trehalose molecule". Paper presented in 9º Encontro Nacional de Química-Física (9ENQF), 2009.
  27. Nunes, Sandra; R.A. Esteves de Castro; M Túlio Rosado; J. Canotilho; M. E. S. Eusébio; J. S. Redinha. "A theoretical and experimental insight into the geometrical and electronic structure of beta-adrenergic drugs". Paper presented in 8º Encontro Nacional de Química-Física (8ENQF), 2007.
  28. Nunes, Sandra; A. J. Lopes Jesus; M. Ermelinda S. Eusébio; J. S. Redinha. "Thermodynamics in the study of solvation: Hydration of 2 Isopropilaminoethanol". Paper presented in 8th Mediterranean Conference on Calorimetry and Thermal Analysis (Medicta 2007), 2007.
  29. Nunes, Sandra; M. E. S. Eusébio; J. S. Redinha. "Enthalpy of solution of salbutamol in methanol and ethanol". Paper presented in Calorimetry and Thermal Analysis Conference (CALCAT' 06)Tools in Science, Industry and Environmental Studies, 2006.
  30. C.L. Silva; Nunes, Sandra; Eusébio, M.E.S.; Pais, A.A.C.C.; J.J.S. Sousa. "Temperature transitions in human stratum corneum and extracted lipids". Paper presented in Trends and challenges in Pharmaceutics, 2nd Congress of the Pharmaceutical Sciences 6th Portuguese-Spanish Congress on Controlled Release, 2005.
  31. Nunes, Sandra; M. E. S. Eusébio; J. S. Redinha. "Melt crystallization of pindolol (1-(1H-indol-4-yloxyl)-3-isopropylamino -propan-2-ol)". Paper presented in XXX Reunión Bienal de La Real Sociedad Española de Química, 2005.
  32. J. Canotilho; R.A. Esteves de Castro; Nunes, Sandra; Mafalda S. C. Cruz; M. Ermelinda S. Eusébio; J. S. Redinha. "Crystallization of beta-adrenergic agents from melt". Paper presented in XIX Encontro Nacional da Sociedade Portuguesa de Química, 2004.
  33. Nunes, Sandra; M. Ermelinda S. Eusébio; M. Luísa P. Leitão; J. S. Redinha. "A thermodynamic study on the polymorphism of solution-crystallized pindolol". Paper presented in 17th IUPAC Conference on Chemical Thermodynamics, 2002.
Edited book
  1. Nunes, Sandra; Alberto A. C. C. Pais; Cova, Tânia F. G. G.; Vitorino, Carla. Artificial Intelligence for Drug Product Lifecycle Applications. Elsevier. 2024.
    Published • Editor
Journal article
  1. Matias, Pedro M.C.; Nunes, Sandra C.C.; Rodrigues, Ana Clara B.; Ltayef, Mariem; Sellaoui, Lotfi; Mbarek, Mohamed; Murtinho, Dina; Canelas Pais, Alberto A.C.; Valente, Artur J.M.. "Efficient removal of sulfonamide and tetracycline antibiotics using triazine-based porous organic polymers". Separation and Purification Technology 355 (2025): 129731. http://dx.doi.org/10.1016/j.seppur.2024.129731.
    10.1016/j.seppur.2024.129731
  2. Matias, Pedro M.C.; B. Rodrigues, Ana Clara; Nunes, Sandra C.C.; Canelas Pais, Alberto A.C.; Murtinho, Dina; Valente, Artur J.M.. "Assessing interactions between antibiotics and triazine porous organic polymeric sorbents by photophysics". Environmental Pollution 363 (2024): 125197. http://dx.doi.org/10.1016/j.envpol.2024.125197.
    10.1016/j.envpol.2024.125197
  3. Mendes, Maria; Nunes, Sandra; Cova, Tânia; Branco, Francisco; Dyrks, Michael; Koksch, Beate; Vale, Nuno; et al. "Charge-switchable cell-penetrating peptides for rerouting nanoparticles to glioblastoma treatment". Colloids and Surfaces B: Biointerfaces 241 (2024): 113983. http://dx.doi.org/10.1016/j.colsurfb.2024.113983.
    10.1016/j.colsurfb.2024.113983
  4. Vigna, V.; Cova, T. F. G. G.; Nunes, S. C. C.; Pais, A. A. C. C.; Sicilia, E.. "Machine Learning-Based Prediction of Reduction Potentials for PtIV Complexes". Journal of Chemical Information and Modeling 64 9 (2024): 3733-3743. http://dx.doi.org/10.1021/acs.jcim.4c00315.
    10.1021/acs.jcim.4c00315
  5. Sara M. A. Pinto; Ana R. R. Ferreira; Daniela S. S. Teixeira; Sandra C. C. Nunes; Ana L. M. Batista de Carvalho; Joseany M. S. Almeida; Zoltan Garda; et al. "Fluorinated Mn(III)/(II)-Porphyrin with Redox-Responsive 1H and 19F Relaxation Properties". Chemistry – A European Journal (2023): https://doi.org/10.1002/chem.202301442.
    10.1002/chem.202301442
  6. Arnaut, Zoe A.; Pinto, Sara M. A.; Aroso, Rafael T.; Amorim, Anita S.; Lobo, Catarina S.; Schaberle, Fabio A.; Pereira, Dina; et al. "Selective, broad-spectrum antiviral photodynamic disinfection with dicationic imidazolyl chlorin photosensitizers". Photochemical & Photobiological Sciences 22 11 (2023): 2607-2620. http://dx.doi.org/10.1007/s43630-023-00476-4.
    10.1007/s43630-023-00476-4
  7. Benzi, Alice; Lopes, Susana M. M.; Nunes, Sandra C. C.; Giorgi, Gianluca; Bianchi, Lara; Tavani, Cinzia; Pais, Alberto A. C. C.; Petrillo, Giovanni; Pinho e Melo, Teresa M. V. D.. "Reactivity of ethyl nitrosoacrylate toward pyrrole, indole and pyrrolo[3,2-c]carbazole: an experimental and theoretical study". Frontiers in Chemistry 11 (2023): http://dx.doi.org/10.3389/fchem.2023.1229669.
    10.3389/fchem.2023.1229669
  8. Nunes, Sandra C.C.; Pais, A.A.C.C.. "DNA adsorption on like-charged surfaces mediated by polycations". Journal of Molecular Liquids 346 (2022): 117060. http://dx.doi.org/10.1016/j.molliq.2021.117060.
    10.1016/j.molliq.2021.117060
  9. Tavares, Nélia C. T.; Cacho, Vanessa R. G.; Costa, Dora C. S.; Nunes, Sandra C. C.; Pais, Alberto A. C. C.; Murtinho, Dina; Silva Serra, M. Elisa. "Deciphering the mechanism behind efficient enantioselective ethylation with thiazolidine-based amino alcohols". Applied Organometallic Chemistry 36 3 (2021): http://dx.doi.org/10.1002/aoc.6567.
    10.1002/aoc.6567
  10. Airam Cobo Solís; Daniel Bento; Sandra Nunes; Artur Valente; Alberto Pais; Carla Vitorino. "Rethinking transdermal drug delivery using PVA-NLC based films". Polymer 230 (2021): 124032-124032. https://doi.org/10.1016/j.polymer.2021.124032.
    10.1016/j.polymer.2021.124032
  11. Vinagreiro, Carolina S.; Zangirolami, Amanda; Schaberle, Fabio A.; Nunes, Sandra C. C.; Blanco, Kate C.; Inada, Natalia M.; da Silva, Gabriela Jorge; et al. "Antibacterial Photodynamic Inactivation of Antibiotic-Resistant Bacteria and Biofilms with Nanomolar Photosensitizer Concentrations". ACS Infectious Diseases (2020): http://dx.doi.org/10.1021/acsinfecdis.9b00379.
    10.1021/acsinfecdis.9b00379
  12. Maria I. L. Soares; Clara S. B. Gomes; Sandra C. C. Nunes; Alberto A. C. C. Pais; Teresa M. V. D. Pinho e Melo. "Phosphane-Catalyzed [3+2] Annulation of Allenoates with 3-Nitro-2H -chromenes: Synthesis of Tetrahydrocyclopenta[c ]chromenes". European Journal of Organic Chemistry 2019 31-32 (2019): 5441-5451. https://doi.org/10.1002/ejoc.201900564.
    10.1002/ejoc.201900564
  13. Cova, Tânia F. G. G.; Bento, Daniel J.; Nunes, Sandra C. C.. "Computational Approaches in Theranostics: Mining and Predicting Cancer Data". Pharmaceutics 11 3 (2019): 119. http://dx.doi.org/10.3390/pharmaceutics11030119.
    10.3390/pharmaceutics11030119
  14. Liliana Damas; Rui M. B. Carrilho; Sandra C. C. Nunes; Alberto A. C. C. Pais; László Kollár; Marta Pineiro; Mariette M. Pereira. "A novel Pd-catalysed sequential carbonylation/cyclization approach toward bis- N -heterocycles: rationalization by electronic structure calculations". Royal Society Open Science 5 9 (2018): 181140-181140. https://doi.org/10.1098/rsos.181140.
    10.1098/rsos.181140
  15. Basso, João; Miranda, Ana; Nunes, Sandra; Cova, Tânia; Sousa, João; Vitorino, Carla; Pais, Alberto. "Hydrogel-Based Drug Delivery Nanosystems for the Treatment of Brain Tumors". Gels 4 3 (2018): 62. http://dx.doi.org/10.3390/gels4030062.
    10.3390/gels4030062
  16. Cova, Tânia F. G. G.; Milne, Bruce F.; Nunes, Sandra C. C.; Pais, Alberto A. C. C.. "Drastic Stabilization of Junction Nodes in Supramolecular Structures Based on Host–Guest Complexes". Macromolecules 51 7 (2018): 2732-2741. http://dx.doi.org/10.1021/acs.macromol.8b00154.
    10.1021/acs.macromol.8b00154
  17. Basso, João; Miranda, Ana; Nunes, Sandra; Cova, Tânia F.G.G.; Sousa, João; Vitorino, Carla; Pais, A.A.C.C.. "Cover". Gels 4 3 (2018): http://dx.doi.org/10.14714/cp83.1385.
    Published • 10.14714/cp83.1385
  18. Sandra C.C. Nunes; Tânia F. G. G. Cova; Rita S. Dias; Alberto A. C. C. Pais. "Adsorption of charged macromolecules upon multicomponent responsive surfaces". Physical Chemistry Chemical Physics 20 30 (2018): 19811-19818. https://doi.org/10.1039/C8CP03383H.
    10.1039/C8CP03383H
  19. Fernandes, Ricardo M. F.; Wang, Yujie; Tavares, Pedro B.; Nunes, Sandra C. C.; Pais, Alberto A. C. C.; Marques, Eduardo F.. "Critical Role of the Spacer Length of Gemini Surfactants on the Formation of Ionic Liquid Crystals and Thermotropic Behavior". The Journal of Physical Chemistry B 121 46 (2017): 10583-10592. http://dx.doi.org/10.1021/acs.jpcb.7b08618.
    10.1021/acs.jpcb.7b08618
  20. M. Elisa Silva Serra; Dina Murtinho; Zênis N. da Rocha; Ana Salomé Pires; João Gabriel Baptista; Ana Margarida Abrantes; Mafalda Laranjo; et al. "Dibrominated camphoric acid derived salen complexes: Synthesis, characterization and cytotoxic activity". Polyhedron 137 (2017): 147-156. https://doi.org/10.1016%2Fj.poly.2017.08.038.
    10.1016/j.poly.2017.08.038
  21. Cova, Tânia F.G.G.; Jarmelo, Susana; Nunes, Sandra C.C.; Formosinho, Sebastião J.; de Melo, J. Sérgio Seixas; Pais, Alberto. "Seeing is believing: A graphical reference framework for multi-criteria evaluation". Evaluation 23 4 (2017): 479-494. http://dx.doi.org/10.1177/1356389017733336.
    10.1177/1356389017733336
  22. Tânia F.G.G. Cova; Sandra C.C. Nunes; Artur J.M. Valente; Teresa M.V.D. Pinho e Melo; Alberto A.C.C. Pais. "Properties and patterns in anion-receptors: A closer look at bambusurils". Journal of Molecular Liquids 242 (2017): 640-652. https://doi.org/10.1016%2Fj.molliq.2017.07.065.
    10.1016/j.molliq.2017.07.065
  23. Ellen Rieloff; Sandra C. C. Nunes; Alberto A. C. C. Pais; Marie Skepö. "Structural Characterization of Bubbles Formed in DNA Melting: A Monte Carlo Simulation Study". ACS Omega 2 5 (2017): 1915-1921. https://doi.org/10.1021%2Facsomega.7b00323.
    10.1021/acsomega.7b00323
  24. M. Mendes; S. C. C. Nunes; J. J. Sousa; A. A. C. C. Pais; C. Vitorino. "Expanding Transdermal Delivery with Lipid Nanoparticles: A New Drug-in-NLC-in-Adhesive Design". Molecular Pharmaceutics 14 6 (2017): 2099-2115. https://doi.org/10.1021%2Facs.molpharmaceut.7b00211.
    10.1021/acs.molpharmaceut.7b00211
  25. Tânia F.G.G. Cova; Sandra C.C. Nunes; Teresa M.V.D. Pinho e Melo; Alberto A.C.C. Pais. "Bambusurils as effective ion caging agents: Does desolvation guide conformation?". Chemical Physics Letters 672 (2017): 89-96. https://doi.org/10.1016%2Fj.cplett.2017.01.029.
    10.1016/j.cplett.2017.01.029
  26. Pauline S. Santos; Luan K. M. Souza; Thiago S. L. Araújo; Jand Venes R. Medeiros; Sandra C. C. Nunes; Rui A. Carvalho; Alberto C. C. Pais; et al. "Methyl-ß-cyclodextrin Inclusion Complex with ß-Caryophyllene: Preparation, Characterization, and Improvement of Pharmacological Activities". ACS Omega 2 12 (2017): 9080-9094. https://doi.org/10.1021%2Facsomega.7b01438.
    10.1021/acsomega.7b01438
  27. Tânia F. G. G. Cova; Sandra C. C. Nunes; Alberto A. C. C. Pais. "Free-energy patterns in inclusion complexes: the relevance of non-included moieties in the stability constants". Phys. Chem. Chem. Phys. 19 7 (2017): 5209-5221. https://doi.org/10.1039%2Fc6cp08081b.
    10.1039/c6cp08081b
  28. Susana M. M. Lopes; Sandra C. C. Nunes; Cátia C. Caratão; Alberto A. C. C. Pais; Teresa M. V. D. Pinho e Melo. "Reactivity of 1-arylnitrosoethylenes towards indole derivatives". Monatshefte für Chemie - Chemical Monthly 147 9 (2016): 1565-1573. https://doi.org/10.1007%2Fs00706-016-1763-1.
    10.1007/s00706-016-1763-1
  29. Andreia F. Jorge; Sandra C.C. Nunes; Tânia F.G.G. Cova; Alberto A.C.C. Pais. "Cooperative action in DNA condensation". Current Opinion in Colloid & Interface Science 26 (2016): 66-74. https://doi.org/10.1016%2Fj.cocis.2016.09.014.
    10.1016/j.cocis.2016.09.014
  30. Figueiras, Ana; Nunes, Sandra C. C.; Simões, Susana; Pais, Alberto A. C. C.; Veiga, Francisco. "Molecular interaction governing solubility and release profiles in supramolecular systems containing fenbufen, pluronics and cyclodextrins". Journal of Inclusion Phenomena and Macrocyclic Chemistry 81 3-4 (2015): 395-407. http://dx.doi.org/10.1007/s10847-014-0466-7.
    10.1007/s10847-014-0466-7
  31. Murtinho, D.; Da Rocha, Z.N.; Pires, A.S.; Jiménez, R.P.; Abrantes, A.M.; Laranjo, M.; Mamede, A.C.; et al. "Synthesis, characterization and assessment of the cytotoxic activity of Cu(II), Fe(III) and Mn(III) complexes of camphoric acid-derived salen ligands". Applied Organometallic Chemistry 29 7 (2015): 425-432. http://www.scopus.com/inward/record.url?eid=2-s2.0-84935008051&partnerID=MN8TOARS.
    10.1002/aoc.3309
  32. Nunes, S.C.C.; Skepö, M.; Pais, A.A.C.C.. "Confined polyelectrolytes: The complexity of a simple system". Journal of Computational Chemistry 36 21 (2015): 1579-1586. http://www.scopus.com/inward/record.url?eid=2-s2.0-84936991162&partnerID=MN8TOARS.
    10.1002/jcc.23969
  33. Lopes, S.M.M.; Correia, C.F.O.; Nunes, S.C.C.; Pereira, N.A.M.; Ferreira, A.R.F.; Sousa, E.P.; Gomes, C.S.B.; et al. "Synthesis of chiral hexacyclic steroids via [8p + 2p] cycloaddition of diazafulvenium methides". Organic and Biomolecular Chemistry 13 34 (2015): 9127-9139. http://www.scopus.com/inward/record.url?eid=2-s2.0-84939605321&partnerID=MN8TOARS.
    10.1039/c5ob01110h
  34. Pineiro, Marta; Nascimento, Bruno; Gonsalves, António; Nunes, Sandra; Pais, Alberto. "On the Microwave-Assisted Synthesis and Oxidation of Biginelli Compounds: Comparative Study of Dihydropyrimidinones and Thiones Oxidation". Current Microwave Chemistry 1 2 (2014): 119-134. http://dx.doi.org/10.2174/2213335601666140422225203.
    10.2174/2213335601666140422225203
  35. Jorge, A.F.; Pereira, R.F.P.; Nunes, S.C.C.; Valente, A.J.M.; Dias, R.S.; Pais, A.A.C.C.. "Interpreting the rich behavior of ternary DNA-PEI-Fe(III) complexes". Biomacromolecules 15 2 (2014): 478-491. http://www.scopus.com/inward/record.url?eid=2-s2.0-84896756267&partnerID=MN8TOARS.
    10.1021/bm4013716
  36. Bai, G.; Nunes, S.C.C.; Rocha, M.A.A.; Santos, L.M.N.B.F.; Ermelinda, M.; Eusébio, S.; João Moreno, M.; Bastos, M.. "Enthalpies of solution, limiting solubilities, and partial molar heat capacities of n-alcohols in water and in trehalose crowded media". Pure and Applied Chemistry 86 2 (2014): 223-231. http://www.scopus.com/inward/record.url?eid=2-s2.0-84938066616&partnerID=MN8TOARS.
    10.1515/pac-2014-5014
  37. Nunes, S.C.C.; Lopes, S.M.M.; Gomes, C.S.B.; Lemos, A.; Pais, A.A.C.C.; Pinho E Melo, T.M.V.D.. "Reactions of nitrosoalkenes with dipyrromethanes and pyrroles: Insight into the mechanistic pathway". Journal of Organic Chemistry 79 21 (2014): 10456-10465. http://www.scopus.com/inward/record.url?eid=2-s2.0-84910003899&partnerID=MN8TOARS.
    10.1021/jo502095k
  38. Nunes, Sandra; Pinto, Paulo; Alberto A. C. C. Pais. "Inside Cover, Volume 34, Issue 14". Journal of Computational Chemistry 34 14 (2013): iii-iv. http://dx.doi.org/10.1002/jcc.23314.
    10.1002/jcc.23314
  39. Nunes, S.C.C.; Pinto, P.; Pais, A.A.C.C.. "Nonrandom adsorption of polyelectrolyte chains on finite regularly charged surfaces". Journal of Computational Chemistry 34 14 (2013): 1198-1209. http://www.scopus.com/inward/record.url?eid=2-s2.0-84876672230&partnerID=MN8TOARS.
    10.1002/jcc.23238
  40. Nunes, S.C.C.; Cova, T.F.G.G.; Pais, A.A.C.C.. "A new perspective on correlated polyelectrolyte adsorption: Positioning, conformation, and patterns". Journal of Chemical Physics 139 5 (2013): http://www.scopus.com/inward/record.url?eid=2-s2.0-84882248117&partnerID=MN8TOARS.
    10.1063/1.4817338
  41. Nunes, S.C.C.; Almeida, J.A.S.; Dias, R.S.; Pais, A.A.C.C.. "The role of excluded volume and electrostatics from coarse-grain modeling of the interaction of gemini surfactants with like-charged membranes". Molecular Physics 111 1 (2013): 123-134. http://www.scopus.com/inward/record.url?eid=2-s2.0-84872949308&partnerID=MN8TOARS.
    10.1080/00268976.2012.707339
  42. Santos, B.S.; Nunes, S.C.C.; Pais, A.A.C.C.; Pinho E Melo, T.M.V.D.. "Chiral spiro-ß-lactams from 6-diazopenicillanates". Tetrahedron 68 19 (2012): 3729-3737. http://www.scopus.com/inward/record.url?eid=2-s2.0-84859590850&partnerID=MN8TOARS.
    10.1016/j.tet.2012.03.022
  43. Lopes Jesus, A.J.; Nunes, S.C.C.; Ramos Silva, M.; Matos Beja, A.; Redinha, J.S.. "Erythritol: Crystal growth from the melt". International Journal of Pharmaceutics 388 1-2 (2010): 129-135. http://www.scopus.com/inward/record.url?eid=2-s2.0-76549105967&partnerID=MN8TOARS.
    10.1016/j.ijpharm.2009.12.043
  44. Canotilho, J.; Castro, R.A.E.; Rosado, M.T.S.; Nunes, S.C.C.; Cruz, M.S.C.; Redinha, J.S.. "Thermal analysis and crystallization from melts: ß-adrenergic compounds". Journal of Thermal Analysis and Calorimetry 100 2 (2010): 423-429. http://www.scopus.com/inward/record.url?eid=2-s2.0-77951253850&partnerID=MN8TOARS.
    10.1007/s10973-009-0645-8
  45. Nunes, S.C.C.; Jesus, A.J.L.; Moreno, M.J.; Eusébio, M.E.S.. "Conformational preferences of a,a-trehalose in gas phase and aqueous solution". Carbohydrate Research 345 14 (2010): 2048-2059. http://www.scopus.com/inward/record.url?eid=2-s2.0-77956408367&partnerID=MN8TOARS.
    10.1016/j.carres.2010.07.001
  46. Castro, R.A.E.; Canotilho, J.; Nunes, S.C.C.; Eusébio, M.E.S.; Redinha, J.S.. "A study of the structure of the pindolol based on infrared spectroscopy and natural bond orbital theory". Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 72 4 (2009): 819-826. http://www.scopus.com/inward/record.url?eid=2-s2.0-59449084370&partnerID=MN8TOARS.
    10.1016/j.saa.2008.11.026
  47. Nunes, S.C.C.; Eusébio, M.E.S.; Jesus, A.J.L.; Rosado, M.T.S.; Redinha, J.S.. "Structure of the 2-isopropylaminoethanol isolated molecule: Conformational analysis and intramolecular interactions". Journal of Molecular Structure: THEOCHEM 863 1-3 (2008): 73-78. http://www.scopus.com/inward/record.url?eid=2-s2.0-47649125577&partnerID=MN8TOARS.
    10.1016/j.theochem.2008.05.028
  48. Nunes, S.C.C.; Jesus, A.J.L.; Eusébio, M.E.S.; Redinha, J.S.. "Conformational preferences of 2-isopropylaminoethanol in aqueous solution using the CPCM continuum solvation model". Journal of Molecular Structure: THEOCHEM 867 1-3 (2008): 101-106. http://www.scopus.com/inward/record.url?eid=2-s2.0-52949095319&partnerID=MN8TOARS.
    10.1016/j.theochem.2008.07.029
  49. Nunes, S.C.C.; Jesus, A.J.L.; Rosado, M.T.S.; Eusébio, M.E.S.. "Conformational study of isolated pindolol by HF, DFT and MP2 calculations". Journal of Molecular Structure: THEOCHEM 806 1-3 (2007): 231-238. http://www.scopus.com/inward/record.url?eid=2-s2.0-33846826868&partnerID=MN8TOARS.
    10.1016/j.theochem.2006.11.029
  50. Tomé, L.I.N.; Rosado, M.T.S.; Nunes, S.C.C.; Maria, T.M.R.; Canotilho, J.; Eusébio, M.E.S.. "Enthalpy of sublimation/vaporization of trans-cyclohexyl-1,4-diamine and cis-cyclohexyl-1,2-diamine". Journal of Chemical Thermodynamics 39 10 (2007): 1354-1356. http://www.scopus.com/inward/record.url?eid=2-s2.0-34548302120&partnerID=MN8TOARS.
    10.1016/j.jct.2007.06.015
  51. Silva, C.L.; Nunes, S.C.C.; Eusébio, M.E.S.; Sousa, J.J.S.; Pais, A.A.C.C.. "Study of human stratum corneum and extracted lipids by thermomicroscopy and DSC". Chemistry and Physics of Lipids 140 1-2 (2006): 36-47. http://www.scopus.com/inward/record.url?eid=2-s2.0-33645893177&partnerID=MN8TOARS.
    10.1016/j.chemphyslip.2006.01.004
  52. Silva, C.L.; Nunes, S.C.C.; Eusébio, M.E.S.; Pais, A.A.C.C.; Sousa, J.J.S.. "Thermal behaviour of human stratum corneum: A differential scanning calorimetry study at high scanning rates". Skin Pharmacology and Physiology 19 3 (2006): 132-139. http://www.scopus.com/inward/record.url?eid=2-s2.0-33745226219&partnerID=MN8TOARS.
    10.1159/000092593
  53. Nunes, S.C.C.; Eusébio, M.E.; Leito, M.L.P.; Redinha, J.S.. "Polymorphism of pindolol, 1-(1H-indol-4-yloxyl)-3-isopropylamino-propan-2- ol". International Journal of Pharmaceutics 285 1-2 (2004): 13-21. http://www.scopus.com/inward/record.url?eid=2-s2.0-5444275865&partnerID=MN8TOARS.
    10.1016/j.ijpharm.2004.07.024
Journal issue
  1. Nunes, Sandra; Cova, Tânia F. G. G.. "Machine Learning and Chemometrics in Drug Delivery: Focusing on Molecular Research". International Journal of Molecular Sciences (2024): https://www.mdpi.com/journal/ijms/special_issues/3THKBRUH9L.
    Coeditor
  2. Nunes, Sandra; Cova, Tânia F. G. G.; Vitorino, Carla. "Advances in Molecular Dynamics Simulation of Chemical and Biomedical Systems". International Journal of Molecular Sciences (2024): https://www.mdpi.com/journal/ijms/special_issues/112CJGFEV2.
    Coeditor
  3. Nunes, Sandra. "Special issue "Development and Characterization of Nanocarriers for Drugs"". Processes (2019): https://www.mdpi.com/journal/processes/special_issues/nanocarrier_drugs#editors.
    Invited editor
  4. Nunes, Sandra. "the Special Issue "Computational Approaches in Materials Science"". International Journal of Molecular Sciences (2019): https://www.mdpi.com/journal/ijms/special_issues/computational_material.
    Invited editor

Intellectual property

Patent
  1. Nunes, Sandra. 2020. "International Patent WO 2021/111364 A1, “Nanostructured Drug Delivery System as a Multifunctional Platform for Therapy. (PCT/IB2020/061452)".
    Granted/Issued
Activities

Oral presentation

Presentation title Event name
Host (Event location)
2024/07 Monte Carlo Simulations for Screening and Optimizing Biopolymer-Based Drug Delivery Systems BIOPOL-9th International Conference on Bio-based and Biodegradable Polymers
(Coimbra, Portugal)
2024/06 Removal of sulfamethazine and tetracycline from water using a triazine porous organic polymer RICIX- 10th Iberian Meeting on Colloids and Interfaces
(Coimbra, Portugal)
2023/11/22 Cyclodextrin complexes: computational insights into structure and recognition behavior for enhanced pharmaceutical and environmental applications XXVII Encontro Luso Galego de Química
(Porto)
2023/11/22 How simple models in Monte Carlo simulations can complement and expand the knowledge of Biomolecule-Based Drug Delivery Systems XXVII Encontro Luso Galego de Química
(Porto)
2023/09/20 Breaking Through the Blood-Brain Barrier: The Synergy of Machine Learning and Molecular Simulations in Designing Cell-Penetrating Peptides for Glioblastoma Nanoparticle Therapy I International Meeting Molecules 4 Life
(Vila Real)
2023/09/20 Addressing hard-to-access brain tumors using a chemo-photothermal nanotechnology I International Meeting Molecules 4 Life
(Vila Real)
2023/09/20 Efficient models for Monte Carlo simulations applied to different biomolecules-based drug delivery systems I International Meeting Molecules 4 Life
(Vila Real, Portugal)
2023/07/24 Advancing brain tumor therapy with solid lipid nanoparticles XXVIII Encontro Nacional da SPQ
(Aveiro)
2023/07/24 Fluorinated Mn(III)/(II)-porphyrin with redox-responsive 1H and 19F relaxation properties XXVIII Encontro Nacional da SPQ
(Aveiro)
2023/07/24 Electrostatics and biomolecules-based drug delivery systems XXVIII Encontro Nacional da SPQ
(Aveiro, Portugal)
2023/05/17 Strategies To Address Hard-To-Access Brain Tumors Using Solid Lipid Nanoparticles 8th Portuguese Young Chemists Meeting, 8PYCheM, Vila Real, Portugal, 17-19 May 2023
(Vila Real)
2021/03 Characterizing psychoactive drugs by mining data from chemical databases and molecular simulations 14ENQF - 14 Encontro Nacional de Química Física
Sociedade Portuguesa de Química (Coimbra, Portugal)
2019 The role of electrostatic interactions in biological DNA-related systems: Insights from Monte Carlo simulations RICI8 – 8th Iberian Meeting on Colloids and Interfaces
(Aveiro, Portugal)
2019 Unveiling the effect of structural flexibility and cavity space filling on the molecular recognition of cyclodextrins by free-energy calculations RICI8 – 8th Iberian Meeting on Colloids and Interfaces
(Aveiro, Portugal)
2019 Computational modeling of drug recognition and free-energy patterns in cyclodextrin-based nanostructures Okinawa Colloids 2019
(Okinawa, Japan)
2019 The many facets of cyclodextrin complexes 13th International Meeting of the Portuguese Carbohydrate Group - GLUPOR 13
(Porto, Portugal)
2019 Lipid nanoparticles in drug delivery: What have we learned so far? 8th Iberian Meeting on Colloids and Interfaces: RICI 8
(Aveiro, Portugal)
2018 Polarizable surfaces, crowders and polyelectrolyte adsorption International Workshop: Polyelectrolytes in Chemistry, Biology and Technology
(Singapore)
2018 Beyond charge density: what dictates polyelectrolyte adsorption upon multicomponent responsive surfaces? XIII Encontro Nacional de Química-Física (II Simpósio de Química Computacional)
(Faro, Portugal)
2017 Modulating supramolecular nanostructures: a free energy oriented approach VII Iberian Meeting on Colloids and Interfaces (RICI7)
(Madrid, Spain)
2017 One-pot synthesis of cyclic indole derivatives. Rationalization of selectivity by semi-empirical Quantum chemical calculations Catsus3, workshop &EAC meeting
(Lisboa, Portugal)
2017 Modulating supramolecular nanostructures cross-linked by hyaluronic acid derivatives for drug delivery III International Conference on Clinical Sciences and Drug Discovery
(United States)
2016 Polyelectrolyte adsorption to polarizable surfaces EMN meeting on Polymer: Energy Materials Nanotechnology
(Hong Kong)
2016 Host-guest complexes: features and factors XII Encontro Nacional de Química-Física/I Simpósio de Química Computacional
(Évora, Portugal)
2015 Polymers and polyelectrolytes in solution: adsorption and confinement EMN meeting on Polymer: Energy Materials Nanotechnology
(Orlando, United States)
2015 Tiazolidinas 2,2-dissubstituídas: uma abordagem teórica e experimental I Encontro Cientifico neqaac “Encontra-te com a Ciência"
(Coimbra, Portugal)
2014 An experimental and theoretical study on the interaction of components in ternary DNA-PEI-Fe(III) complexes 20th International Symposium on Surfactants in Solution, SIS2014
(Coimbra, Portugal)
2014 Polyelectrolytes and polyplexes on charged surfaces 4th International Colloids Conference: Surface Design & Engineering
(Madrid, Spain)
2013 Non-random adsorption of polyelectrolytes in regularly charged surfaces: From single chain to multichain deposition 5th Iberian Meeting on Colloids and Interfaces, RICI5
(Donostia-San Sebastián, Spain)
2011 Phase transitions in pindolol studied by differential scanning calorimetry and thermomicroscopy International Society for Biological Calorimetry, ISBC XII
(Santiago de Compostela, Spain)

Supervision

Thesis Title
Role
Degree Subject (Type)
Institution / Organization
2021/10 - Current Characterisation of emerging pollutants through electronic structure calculations and computational learning methods
Supervisor
Mestrado em Química (Master)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2024 - 2024 Characterisation of molecules of pharmaceutical interest using electronic structure calculations and computational learning methods
Supervisor
Licenciatura em Química Medicinal, UC (Degree)
Universidade de Coimbra, Portugal
2023 - 2024 Análise Multivariada de Dados Ambientais numa Indústria Vidreira
Supervisor
Mestrado em Química com especialização em Controlo de Qualidade e Ambiente (Master)
Universidade de Coimbra, Portugal
2022/02 - 2022/09 Monte Carlo simulations of gene delivery nanosystems containing hyaluronic acid
Supervisor
Licenciatura em Química Medicinal (Degree)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2020/10 - 2022/02 REAÇÕES DE MICHAEL ASSIMÉTRICAS : ESTUDOS SINTÉTICOS E COMPUTACIONAIS
Co-supervisor
Mestrado em Química Avançada e Industrial (Master)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2022 - 2022 Characterisation of antibacterial molecules using electronic structure calculations and computational learning methods
Supervisor
Licenciatura em Química, UC (Degree)
Universidade de Coimbra, Portugal
2021/02 - 2021/09 Nanoestruturas de ADN como transportadores de fármacos antimicrobianos: Um estudo de Dinâmica Molecular
Co-supervisor
Licenciatura em Química Medicinal (Degree)
Universidade de Coimbra Departamento de Química, Portugal
2020/10 - 2021/09 CHARACTERIZING THE EMERGING PSYCHOACTIVE DRUGS BY MINING DATA FROM CHEMICAL DATABASES AND MOLECULAR SIMULATIONS
Supervisor
Mestrado em Química Forense (Master)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2020/03/01 - 2020/09 Computational design of DNA hydrogels to removing micropollutants from water environments
Co-supervisor
Química (Degree)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2020/03 - 2020/09 Computational design and characterization of DNA-origami-based structures as carriers of anticancer drugs
Co-supervisor
Química Medicinal (Degree)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2019/10/01 - 2019/12/31 Design and optimization of DNA nanostructures such as DNA-origamis and their interaction with biomolecules and membranes
Supervisor
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2019/10/01 - 2019/12/31 Design and optimization of DNA nanostructures such as DNA-origamis and their interaction with biomolecules and membranes
Supervisor
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2019/02 - 2019/07 Abordagem computacional para o estudo de nanosistemas direcionados ao tratamento do olho seco
Co-supervisor
Química Medicinal
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2018/02 - 2018/07 Interacção entre polielectrólitos e superficies com o mesmo tipo de carga mediadapor polielectrólitos de carga oposta
Co-supervisor
Química (Degree)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2018/02 - 2018/07 Inversão de carga em polielectrólitos, sua relevância na compactação e condensação de ácidos nucleicos
Co-supervisor
Química Medicinal (Scientific initiation)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2015 - 2016 Tiazolidines 2,2-Disubstituted: A theoretical and experimental approach
Co-supervisor
Quimica avançada e industrial (Master)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2014/10 - 2015/09 Identification of biomarkers for Schizophrenia
Co-supervisor
Química
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2015/02 - 2015/07 Reactivity of Nitrosoalkenes towards Indole Derivatives: an Approach to Heterocycles with relevance in Medicinal Chemistry
Co-supervisor
Química Medicinal (Degree)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2015/02 - 2015/07 Interações do ADN com Vesículos Cataniónicos
Co-supervisor
Química (Degree)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2015/02 - 2015/07 Cationic agents for polyelectrolyte compaction
Co-supervisor
Química (Degree)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2013/02 - 2013/07 Interaction between DNA and the surface of cellular membranes mediated by compaction agents
Co-supervisor
Química (Degree)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal

Event organisation

Event name
Type of event (Role)
Institution / Organization
2024/03/09 - Current Member of the organising committee for the semi-final of the Chemistry Olympics, held at the University of Coimbra on 9 March 2024 (2024/03)
Other (Member of the Organising Committee)
Universidade de Coimbra, Portugal
2023/05/17 - Current Member of the Scientific Committee of the 8th Portuguese Young Chemists Meeting, UTAD, Vila Real, Maio 2023 (2023/05/17 - 2023/05/19)
Conference (Member of the Scientific Committee)
2023/03/18 - Current Member of the organising committee for the semi-final of the 2023 Junior Chemistry Olympics, held at the University of Coimbra on 18 March 2023 (2023/03/18)
Other (Member of the Organising Committee)
Universidade de Coimbra, Portugal
2024 - 2024 Member of the organising committee of RICI X - 10th Iberian Meeting on Colloids, Coimbra, Portugal, 23-26 May 2024 (2024/06/23 - 2024/06/26)
Conference (Co-organisor)
2021/03/29 - 2021/03/31 Member of the organizing committee of the 14ENQF- 14º Encontro Nacional de Química Física- online, 2021, Coimbra, Portugal (2021/03/29 - 2021/03/31)
Congress (Member of the Organising Committee)
2018/10/19 - 2018/10/19 workshop “VIRUSES AND NUCLEIC ACIDS” https://docs.google.com/document/d/e/2PACX-1vTSC94md5SCutwFqfC0M2HvXLgG6oRs1fIL9uK5UgWxx7-c1jJ8Ct1TqE8PXrJPDtRjUuVldSqozxIv/pub (2018/10/19 - 2018/10/19)
Workshop (Member of the Organising Committee)
Universidade de Coimbra Centro de Química de Coimbra, Portugal
2015/07/01 - 2015/07/03 XXIV Encontro Nacional da Sociedade Portuguesa de Química (XXIV ENSPQ) (2015/07/01 - 2015/07/03)
Congress (Member of the Organising Committee)
Sociedade Portuguesa de Química, Portugal

Event participation

Activity description
Type of event
Event name
Institution / Organization
2018/05/07 - 2018/05/07 the Workshop “How to protect water, soil, and plants production all together” held within the project ProWsper-WaterJPI/006/2016
Workshop
How to protect water, soil, and plants production all together
Universidade de Coimbra Departamento de Química, Portugal
2018/04/19 - 2018/04/20 World Health Summit Regional Meeting 2018
Meeting
World Health Summit Regional Meeting 2018
Universidade de Coimbra, Portugal
2017/09/06 - 2017/09/06 Meeting “METHODS AND APPLICATIONS IN COMPUTATIONAL CHEMISTRY (MACC)
Conference
Meeting “METHODS AND APPLICATIONS IN COMPUTATIONAL CHEMISTRY (MACC)
Universidade de Coimbra Departamento de Química, Portugal
2014/03 - 2014/06 Participation as researcher in the Program CoHiteC 2014: Turning Science into business. Project: “Co-encapsulating Lipid Nanoparticles for drug delivery”, held at INDEG-IUL ISCTE Executive Education, between March 5 and July 1, 2014, Lisbon, Portugal
Other
CoHiteC 2014: Turning science into business
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2001/09/16 - 2001/09/21 XV Conference of the European Colloid and Interface Society, Coimbra, Portugal
Congress
XV Conference of the European Colloid and Interface Society
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal

Jury of academic degree

Topic
Role
Candidate name (Type of degree)
Institution / Organization
2024 Investigation of Solid Forms of Diflunisal with the Amino Acids L-Histidine and L-Proline
(Thesis) Main arguer
Inês Carolina Ribeiro Pardal (Master)
Universidade de Coimbra, Portugal
2024 Caracterização de um derivado da polietilenimina modificado com cumarina para a deteção seletiva de G-quadruplexes
(Thesis) Main arguer
Beatriz M. M. Alves (Other)
Universidade de Coimbra, Portugal
2024 Caracterização de sondas fluorescentes para a deteção seletiva de Gquadruplexes (G4s)
(Thesis) Main arguer
Natasha S. Fernandes (Other)
Universidade de Coimbra, Portugal
2024 Utilização de Docking e Dinâmica Molecular para investigar a interação de pesticidas com proteínas
(Thesis) Main arguer
Carolina Martins Alexandre (Other)
Universidade de Coimbra, Portugal
2024 Análise Multivariada de Dados Ambientais numa Indústria Vidreira
Supervisor
Maria João Esteves (Master)
Universidade de Coimbra, Portugal
2024 Effect of pH on the interaction of PAMAM dendrimers with DNA
(Thesis) Main arguer
Astrid Gaarder Harsheim (Master)
Norwegian University of Science and Technology, NTNU, Norway, Norway
2024 Modelling charge regulation effects in peptide-PAMAM conjugates
(Thesis) Main arguer
Marius Aarsten (Master)
Norwegian University of Science and Technology, NTNU, Norway, Norway
2023/12 Effect of pH on the interaction of PAMAM dendrimers with DNA
(Thesis) Main arguer
Astrid Gaarder Harsheim (Other)
Norwegian University of Science and Technology, NTNU, Norway, Norway
2023/09 Co-cristais/sais: Viabilidade da Transposição de Escala
(Thesis) Main arguer
Duarte Henrique Ferreira da Silva (Master)
Universidade de Coimbra, Portugal
2022/09 Monte Carlo simulations and in vitro studies on the effect of peptide composition on condensation of DNA by peptide-conjugated dendrimers
(Thesis) Main arguer
Veronica Nordlund (Master)
Norwegian University of Science and Technology, NTNU, Norway, Norway
2021/09 Characterizing the Emerging Psychoactive Drugs by Mining Data from Chemical Databases and Molecular Simulations
Supervisor
Soraia Filipa Drysdale Assis (Master)
Universidade de Coimbra, Portugal
2021/09 Nanoestruturas de ADN como transportadores de fármacos antimicrobianos: Um estudo de Dinâmica Molecular
Supervisor
Ana Luísa Casanova Ferreira (Other)
Universidade de Coimbra, Portugal
2021/09 Monte Carlo Simulation and in vitro Studies on the Effects of Polysaccharide Conjugation on Enzyme Immobilization
(Thesis) Main arguer
Michael Robert Kelly (Master)
Norwegian University of Science and Technology, NTNU, Norway, Norway
2021/07 Poluentes emergentes e semelhança estrutural: um estudo computacional
(Thesis) Main arguer
Joana Raquel Santos Simões (Other)
Universidade de Coimbra, Portugal
2021/02 Impact of peptide charge and charge distribution on the interactions between DNA and peptide conjugated PAMAM dendrimers
(Thesis) Main arguer
Ingrid Mardal (Master)
Norges teknisk-naturvitenskapelige universitet, Norway
2021/01 Enhancing enzyme immobilization with polysaccharide conjugation
(Thesis) Arguer
Michael Robert Kelly (Other)
Norges teknisk-naturvitenskapelige universitet, Norway
2020/07 Monte Carlo simulations and in vitro studies on the effect of crowder molecules on DNA condensation induced by CTAB
(Thesis) Main arguer
Maria Killingberg (Master)
Norges teknisk-naturvitenskapelige universitet, Norway
2020/03/15 The effect of macromolecular crowding on DNA condensation
(Thesis) Main arguer
Maria Killingberg (Other)
Norges teknisk-naturvitenskapelige universitet Institutt For Fysikk, Norway
2019 Abordagem computacional para o estudo de nanosistemas direcionados ao tratamento do olho seco
Supervisor
Bruna Verissimo (Other)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2018 The effect of macromolecular crowding with polyanions on DNA condensation
(Thesis) Main arguer
Lars Martin Furunes (Master)
Norges teknisk-naturvitenskapelige universitet Institutt For Fysikk, Norway
2017 Abordagem multidisciplinar para discriminação forense de luvas de látex
(Thesis) Main arguer
Bruna Filipa Ramos dos Santos (Master)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2015 Identificação de biomarcadores para a esquizofrenia
Supervisor
Vanessa Sofia Santos Ventura (Master)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2014 Influência de parâmetros críticos no processo de transposição de escala de nanopartículas lipídicas Diana Santos (Other)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2013 Caracterização de tintas alquídicas de base solvente contendo Nanopartículas como agentes secantes
(Thesis) Main arguer
Lígia Carreira (Other)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal

Consulting

Activity description Institution / Organization
2020/11 - Current Project Peer Reviewer of the Science Fund of the Republic of Serbia.

Course / Discipline taught

Academic session Degree Subject (Type) Institution / Organization
2022 - Current Metodologias e Técnicas Experimentais em Química Forense Mestrado em Química Forense (Mestrado) Universidade de Coimbra, Portugal
2022 - Current Quimica Geral II Licenciatura em Química e Química Medicinal (Licenciatura) Universidade de Coimbra, Portugal
2022 - Current Quimica Geral II Licenciatura em Fisica (Licenciatura) Universidade de Coimbra, Portugal
2022 - Current Quimica Geral II Licenciatura em Geologia (Licenciatura) Universidade de Coimbra, Portugal
2021/02 - Current Química Computacional Licenciatura em Química (Licenciatura) Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2021/02 - Current Projecto Cientifico ou Industrial Mestrado em Química (Mestrado) Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2021/02 - Current Estágio Licenciatura em Química Medicinal (Licenciatura) Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2020/10 - Current Tutorial em Química Licenciatura em Química (Licenciatura) Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2020/09 - Current Química Geral (componente laboratorial) Mestrado Integrado em Engenharia Química (Mestrado integrado)
2020 - Current Iniciação a Investigação e Desenvolvimento Mestrado em Química (Mestrado) Universidade de Coimbra, Portugal
2020/03 - 2020/09 Laboratórios de Química II Química (Licenciatura) Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2020/03 - 2020/09 Laboratórios de Química II Bioquímica (Licenciatura) Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2020/03 - 2020/09 Laboratórios de Química II Química Medicinal (Licenciatura) Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2020/02 - 2020/07 Estágio da Licenciatura em Química Medicinal Licenciatura em Química Medicinal (Licenciatura) Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2020/02 - 2020/07 Estágio Laboratorial da Licenciatura em Química Licenciatura em Química (Licenciatura) Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2020/02 - 2020/07 Rotação Laboratorial II Mestrado em Química Medicinal (Mestrado) Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2019/09 - 2020/02 Química Geral (teórico-prática) Bioquímica (Licenciatura) Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2019/09 - 2020/02 Química Geral I (laboratorial) Engenharia Química (Mestrado integrado) Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2019/02 - 2019/07 Estágio da Licenciatura em Química Medicinal Licenciatura em Química Medicinal (Licenciatura) Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2014/10 - 2015/09 Projecto Cientifico e/ou Industrial do Mestrado em Química Mestrado em Quimica (Mestrado)
2012/10 - 2013/07 Química Analitica Ciências Bioanalíticas (Licenciatura) Universidade de Coimbra Faculdade de Farmácia, Portugal
2012/10 - 2013/07 Química Analitica Ciências Farmacêuticas (Mestrado integrado) Universidade de Coimbra Faculdade de Farmácia, Portugal
2003/10/01 - 2004/07/31 Química Geral Engenharia Química (Licenciatura) Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2003/10/01 - 2004/07/31 Química Geral Engenharia Civil (Licenciatura) Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2003/10/01 - 2004/07/31 Laboratórios de Química I Bioquímica (Licenciatura) Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
2003/10/01 - 2004/07/31 Laboratórios de Química I Química (Licenciatura) Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal

Journal scientific committee

Journal title (ISSN) Publisher
2019/07/23 - Current ACS Applied Nano Materials (2574-0970) American Chemical Society
2018/03/04 - Current New Journal of Chemistry (1369-9261) The Royal Society of Chemistry
2015/10/02 - Current Journal of Molecular Structure (0022-2860) Elsevier
2014/11/28 - Current Journal of Molecular Liquids (0167-7322) Elsevier
2014/09/30 - Current Colloids and Surfaces A Physicochemical and Engineering Aspects (0927-7757) Elsevier
2011/06/29 - Current International Journal of Thermal Sciences (1290-0729) Elsevier

Other jury / evaluation

Activity description Institution / Organization
2023/09 - Current Member of the jury for the recognition of the Master degree Universidade de Coimbra, Portugal
2023/03 - Current Member of the jury for the recognition of the Doctor degree Universidade de Coimbra, Portugal
2022/10 - Current Member of the jury for the recognition of the Doctor degree Universidade de Coimbra, Portugal
2021/10 - Current Member of the jury for the recognition of the Master degree Universidade de Coimbra, Portugal
2021/04 - Current Member of the jury for the recognition of the Doctor degree Universidade de Coimbra, Portugal
2024/11 - 2024/12 Member of the selection panel for the award of a post-doctoral research grant in health sciences under the NanoPEP project, ‘Calcitonin-Receptor Interaction Promoted by Peptide-Guided Nanoparticles as a New Approach to Glioblastoma Treatment’ under UC reference IT137-24-443 Universidade de Coimbra, Portugal
2023/06 - 2023/06 Member of the selection panel for the award of a post-doctoral research grant in health sciences under the NanoPEP project, ‘Calcitonin-Receptor Interaction Promoted by Peptide-Guided Nanoparticles as a New Approach to Glioblastoma Treatment’ under UC reference IT137-23-242 Universidade de Coimbra, Portugal
2022/11 - 2022/11 Member of the selection panel for a post-doctoral research grant in health sciences under the Nanolip project, under reference centro-01-0145-feder-181224 | UC reference it137-22-125 Universidade de Coimbra, Portugal
2019 - 2019 Member of the selection panel for the award of grants within the scope of R&D projects and institutions, within the scope of the R&D institution Centro de Química de Coimbra - UID/QUI/00313/2019 Universidade de Coimbra, Portugal
Distinctions

Other distinction

2018 Invited Cientist at Chemistry Department at UC
2010 Post-doctoral research grant SFRH/BPD/71683/2010
Fundação para a Ciência e a Tecnologia, Portugal
2004 PhD grant SFRH/BD/1902/2004
Fundação para a Ciência e a Tecnologia, Portugal