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Tarsila Castro is currently a researcher at SOLFARCOS LDA (Pharmaceutical and Cosmetics Solutions), collaborating as coordinator of the Modelling Team. Previously, from 2017 to 2023 she was hosted by the Centre of Biological Engineering at the University of Minho, Portugal, as a Junior/Auxiliary researcher in Modelling. She earned her PhD in Sciences, specializing in Chemistry, from the University of Minho in 2016. Following her doctoral studies, Castro served as a Post-Doctoral researcher in a European Project from 2017 to 2020 at Aurel Vlaicu University of Arad, Romania. Prior to her PhD, Castro completed a Master's Degree in Medicinal Chemistry in 2011 at the University of Minho, and earlier, in 2009, she obtained a Degree in Industrial Chemistry from the Federal University of Paraíba, Brazil. Castro has co-authored 31 research articles in peer-reviewed journals throughout her career, accumulating over 264 citations and achieving an h-index of 10 according to Scopus data. Google Scholar lists her with 339 citations and an h-index of 11. In addition to her research contributions, Castro has served as a referee for several peer-reviewed journals and gained teaching experience as an invited Professor for the curricular unit of Molecular Modelling at the University of Minho's School of Science from 2017 to 2021. She has also supervised and mentored master's and doctoral students since 2017. Castro's primary areas of expertise include COMPUTATIONAL (BIO)CHEMISTRY, MEDICINAL CHEMISTRY, MOLECULAR MODELLING, NANOTECHNOLOGY AND BIOMATERIALS.
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Identification

Personal identification

Full name
Tarsila Gabriel Castro

Citation names

  • Castro, Tarsila Gabriel
  • Castro, T. G.
  • Castro, Tarsila G.

Author identifiers

Ciência ID
AA16-73F6-F637
ORCID iD
0000-0002-1040-459X

Email addresses

  • castro.tarsila@ceb.uminho.pt (Professional)

Websites

Knowledge fields

  • Exact Sciences - Chemical Sciences
  • Engineering and Technology - Nano-technology
  • Natural sciences - Biological Sciences - Biochemistry

Languages

Language Speaking Reading Writing Listening Peer-review
Portuguese (Mother tongue)
Spanish; Castilian Intermediate (B1) Advanced (C1) Intermediate (B1) Intermediate (B1)
English Upper intermediate (B2) Proficiency (C2) Advanced (C1) Advanced (C1) Advanced (C1)
Education
Degree Classification
2012 - 2016
Concluded
 Ciências - Especialidade em Química ( PhD in Sciences - Specialty in Chemistry) (Doutoramento)
Universidade do Minho, Portugal
"Conformational properties of unnatural amino acids in peptidomimetics/foldamers: A molecular modelling study" (THESIS/DISSERTATION)
 Very Good - maximum rating
2009 - 2011
Concluded
 Química Medicinal (Master in Medicinal Chemistry) (Mestrado)
Universidade do Minho, Portugal
"Estudo da estrutura e função de péptidos contendo novas a,a-dialquilglicinas utilizando métodos de modelação e simulação estrutural (Study of the structure and function of peptides containing novel a,a-dialkylglycines using structural modelling)" (THESIS/DISSERTATION)
 17/20
2009
Concluded
 Química Industrial (Industrial Chemistry BSc) (Licenciatura)
Universidade Federal da Paraíba, Brazil
"Modelagem Computacional de Catalisadores baseados no MoO3 empregados na Hidrodessulfurização de Combustíveis (Computational Modeling of MoO3-Based Catalysts Used in Hydrodesulfurization of Fuels) " (THESIS/DISSERTATION)
 17/20
Affiliation

Science

Category
Host institution 		Employer
2024/02/01 - Current Researcher (Research) Solfarcos LDA, Portugal
Solfarcos LDA, Portugal
2022/01/01 - 2023/12/31 Researcher (Research) TecMinho Associação Universidade-Empresa para o Desenvolvimento, Portugal
Universidade do Minho Centro de Engenharia Biológica, Portugal
2017/05/01 - 2021/12/31 Postdoc (Research) Universidade do Minho Centro de Engenharia Biológica, Portugal
Universidade do Minho Centro de Engenharia Biológica, Portugal
2017/05/15 - 2020/05/15 Postdoc (Research) Universitatea Aurel Vlaicu din Arad, Romania

Teaching in Higher Education

Category
Host institution 		Employer
2020/10/01 - 2021/02/28 Visiting Professor (University Teacher) Universidade do Minho, Portugal
Universidade do Minho Departamento de Química, Portugal
2019/09/01 - 2020/01/31 Visiting Professor (University Teacher) Universidade do Minho, Portugal
Universidade do Minho Departamento de Química, Portugal
2018/09/01 - 2019/01/31 Visiting Professor (University Teacher) Universidade do Minho, Portugal
Universidade do Minho Departamento de Química, Portugal
2017/09/01 - 2018/02/28 Invited Assistant Professor (University Teacher) Universidade do Minho Centro de Química, Portugal

Others

Category
Host institution 		Employer
2012/02/01 - 2016/02/01 PhD Student, Sciences - Specialty in Chemistry - FCT Grant (SFRH/BD/79195/2011) Fundação para a Ciência e a Tecnologia, Portugal
Universidade do Minho Centro de Química, Portugal
2009/09/21 - 2011/10/31 Master Student - Medicinal Chemistry Universidade do Minho, Portugal
Universidade do Minho Centro de Química, Portugal
2008/11/15 - 2009/03/31 CNPq Grant - Institutional Program for Scientific Initiation Scholarships - PIBIC . Universidade Federal da Paraíba, Brazil
2007/11/15 - 2008/10/31 CNPq Grant - Institutional Program for Scientific Initiation Scholarships - PIBIC . Universidade Federal da Paraíba, Brazil
2006/06/01 - 2007/10/31 CNPq Grant - Institutional Program for Scientific Initiation Scholarships - PIBIC . Universidade Federal da Paraíba, Brazil
Projects

Grant

Designation Funders
2023/01/20 - 2023/07/31 Reshaping nanoformulations with sustainable biobased molecules using computational modelling
2022.15868.CPCA.A1
Principal investigator
Universidade do Minho Centro de Engenharia Biológica, Portugal
 Fundação para a Ciência e a Tecnologia
Ongoing
2022/07/12 - 2023/01/12 Computational modelling of sustainable biobased nanoformulations
CPCA/A1/469986/2021
Principal investigator
Universidade do Minho Centro de Engenharia Biológica, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2012/02 - 2016/01 Conformational properties of unnatural amino acids in peptidomimetics/foldamers: A molecular modelling study
SFRH/BD/79195/2011
PhD Student Fellow
Universidade do Minho Centro de Química, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded

Contract

Designation Funders
2016 - 2020 BioCell-NanoART = Novel Bio-inspired Cellular Nano-architectures
POC-A1.1.4-E-2015 nr. 30/01.09.2016
Post-doc Fellow
European Regional Development Fund
2012/03/01 - 2015/08/31 Structure-based design, biological activity and model membrane permeation studies of antimicrobial peptaibols bearing unnatural amino acids.
PTDC/QUI-BIQ/118389/2010
Researcher
Universidade do Minho, Portugal

Universidade do Minho Centro de Química, Portugal
Fundação para a Ciência e a Tecnologia
Concluded
Outputs

Publications

Conference abstract
  1. Joana Santos; Castro, T. G.; Armando Venâncio; Carla Silva. "Degradation of ochratoxins A and B by lipases: a kinetic study unraveled by molecular modelling.". Paper presented in st International Workshop of the Spanish network on mycotoxins, toxigenic fungi and their decontamination processes & MycoTWIN Workshops, Valência, 2023.
  2. Castro, Tarsila Gabriel. "OBP fused with cell-penetrating and anchor peptides promotes liposomal transduction of 1-aminoanthracene". Paper presented in 256th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nanoscience, Nanotechnology and Beyond, Boston, 2018.
    Published
  3. Cruz, David ; Castro, Tarsila Gabriel; Soares, Claudio M.; Micaêlo, Nuno M.. "Structure-based design of antimicrobial peptaibols bearing unnatural a,a-dialkylglycines". 2013.
    10.1007/s00249-013-0917-x
Conference poster
  1. Francisco Pereira; João Carlos Marcos. "Computational elucidation of the inhibition of myoglobin aggregation by polyethylene glycol". Paper presented in 1st UMinho Research & Innovation Open Days, 2024.
  2. Francisco Pereira; Castro, Tarsila G.; João Carlos Marcos. Corresponding author: Castro, Tarsila G.. "Computational elucidation of the inhibition of myoglobin aggregation by polyethylene glycol". Paper presented in 15° ENQF - Encontro Nacional de Química Física, 2023.
  3. Drogalim, Artem; Castro, Tarsila G.; Monteiro, Luis S.; Alves, Maria J.. "Synthesis of hexahydropyrroquinoline-2,3-diols, analogues of swainsonine, and prediction by molecular modeling of their inhibition power towards human Golgi a-mannosidase II". Paper presented in XVIII Encontro Luso-Galego de Química, 2022.
  4. Lobo, Vítor; Castro, Tarsila G.; Carvalho, Maria Alice. "A greener and simple approach for the synthesis of new 2-(Aminophenyl)adenine derivatives". Paper presented in 5th SMC - Symposium on Medicinal Chemistry of University of Minho, 2022.
  5. Catarina Roque; Castro, Tarsila G.; Cavaco-Paulo, Artur; Noro, Jennifer. Corresponding author: Catarina Roque. "Biosynthesis of new emulsifying compounds for cosmetic applications". Paper presented in 5th Symposium in Medicinal Chemistry, 2022.
  6. Catarina S. Roque; Castro, Tarsila G.; Marcos, João Carlos Ramos Nunes. Corresponding author: Marcos, João Carlos Ramos Nunes. "Poly(ethylene glycol) prevents unfolded myoglobin to aggregate". Paper presented in 8th International Iberian Biophysics Congress, 2022.
  7. Tiago Ferreira; Castro, T. G.; Teresa Matamá; Florentina Daniela Munteanu; Artur Cavaco-Paulo. "Acetylation's role in Tau structure, electrostatics and dynamics". Paper presented in II Chemical & Biological Engineering Symposium, 2021.
  8. Vitor Lobo; Castro, T. G.; Maria Alice Carvalho. "Rational design of novel selective PI3K inhibitors for cancer therapy". Paper presented in XXVII Encontro Nacional da Sociedade Portuguesa de Química, 2021.
  9. Ferreira, Tiago; Castro, Tarsila Gabriel; Artur Cavaco-Paulo; Munteanu, Florentina. "Acetylation’s role in tau structure, electrostatics and interactions: molecular dynamics studies". Paper presented in Bioinformatics Open Days, 2020.
  10. Drogalim, Artem; Castro, Tarsila Gabriel; Maria J. Alves. "Stereoselective synthesis of 5-substituted hexahydropyrroquinolines-2,3-diol from functionalized tetrahydroquinolines". Paper presented in XXV Encontro Galego-Portugués de Química, 2019.
  11. Castro, Tarsila Gabriel; Florentina Daniela Munteanu; Artur Cavaco-Paulo. "Electrostatics of Tau protein by molecular dynamics". Paper presented in Integrative approaches to protein folding & aggregation, 2019.
    10.3390/biom9030116
  12. Margarida Grilo; Rodrigo Andrade; Sara S. Ribeiro; Castro, Tarsila Gabriel; João C. Marcos. "Inhibition of protein aggregation by poly(ethylene glycol)". Paper presented in Integrative approaches to protein folding & aggregation, 2019.
  13. Filipa Gonçalves; Castro, Tarsila Gabriel; Nuno G. Azoia; Artur Ribeiro; Carla Silva; Artur Cavaco-Paulo. "Two engineered OBPs with opposite temperature-dependent affinities towards 1-aminoanthracene". Paper presented in 256th ACS National Meeting, 2018.
    10.1038/s41598-018-33085-8
  14. Castro, Tarsila Gabriel. "Incorporation of Non-Canonical Amino Acids on the Natural Antibiotics Antiamoebin I and Zervamicin II. A Molecular Modelling Study". Paper presented in XXIII International Symposium on Medicinal Chemistry, 2014.
  15. Castro, Tarsila Gabriel. "Design of Novel Peptidomimetics using non-canonical Acnc amino Acids.". Paper presented in 4 PyChem - 4th Portuguese Young Chemist Meeting, 2014.
  16. Castro, Tarsila Gabriel. "Structure-based design of antimicrobial peptaibols bearing unnatural a,a-dialkylglycines.". Paper presented in 9th EBSA European Biophysics Congress, 2013.
  17. Castro, Tarsila Gabriel. "Peptaibolin: structure and properties of the natural antibiotic and analogues incorporating unnatural a,a-dialkyl glycines.". Paper presented in 3rd Portuguese Meeting on Medicinal Chemistry /1st Portuguese-Spanish-Brazilian Meeting on Medicinal Chemistry, 2012.
  18. Castro, Tarsila Gabriel. "Study of the helical structure of Alamethicin and analogues using molecular dynamics simulations.". Paper presented in XVII Congresso Nacional de Bioquímica, 2010.
  19. Castro, Tarsila Gabriel. "Alamethicin and analogues acting as antimicrobial peptides: MD simulations to evaluate its structure, dynamics and stability". Paper presented in 2nd National Meeting on Medicinal Chemistry, 2010.
  20. Castro, Tarsila Gabriel. "Synthesis of a Dimeric Ligand for Ga (III) and Cu (II) with Interest for Positron Emission Tomography". Paper presented in 2as Jornadas de Química Medicinal, 2010.
  21. Castro, Tarsila Gabriel. "Proposal of a Hydrodesulfurization Reaction Mechanism of benzothiophene using the MoO3 Catalyst.". Paper presented in XV Simpósio Brasileiro de Química Teórica, 2009.
  22. Castro, Tarsila Gabriel. "Hydrodesulphurization Reactions of Benzothiophene". Paper presented in 9º Encontro Nacional de Química Física, 2009.
  23. Castro, Tarsila Gabriel. "Molecular Model for the visualization of the Chitosan Structure". Paper presented in 32a Reunião Anual da Sociedade Brasileira de Química, 2009.
  24. Castro, Tarsila Gabriel. "Theoretical Study of the Mechanism of Nucleophilic Addition of HF to R-CN species with R = H, CH3 and C2H5 Using DFT Calculations.". Paper presented in XIV Simpósio Brasileiro de Química Teórica, 2007.
  25. Castro, Tarsila Gabriel. "Substituent Effects on Structural and Spectroscopic Properties of Hydrogen-Bonded Complexes of the R-CN---HF Type, where R = H, OH, SH, OCH3, NH2, NO2, CN, F, Cl, CH3 and CF3.". Paper presented in 8th Congress of Physical-Chemistry of the Portuguese Chemical Society, 2007.
  26. Castro, Tarsila Gabriel. "A Theoretical Investigation of Hydrogen Complexes R-CN --- HF, with R = H, OH, SH, OCH3, NH2, NO2, CN, F, Cl, CH3 and CF3, using the Density Functional Theory.". Paper presented in XXIV Encontro de Físicos do Norte e Nordeste, 2006.
Journal article
  1. Ferreira, Tiago; Rocha, Diana; Freitas, David; Noro, Jennifer; de Castro, Mariana; Roque, Catarina; Guimarães, Diana; et al. "Physicochemical Properties of New Silicone Alternatives Unraveled by Experimental and Molecular Modeling Techniques". Industrial & Engineering Chemistry Research (2024): http://dx.doi.org/10.1021/acs.iecr.4c00886.
    10.1021/acs.iecr.4c00886
  2. Roque, Catarina S.; de Castro, Mariana; Castro, Tarsila G.; Silva, Carla; Cavaco-Paulo, Artur; Noro, Jennifer. Corresponding author: Noro, Jennifer. "Solvent-free synthesis of hydrophobic and amphiphilic esters using a chemically modified lipase from Thermomyces lanuginosus: a comparative study with native and immobilized forms". ChemBioChem (2024): http://dx.doi.org/10.1002/cbic.202300843.
    In press • 10.1002/cbic.202300843
  3. Diana Rocha; David S. Freitas; Tarsila G. Castro; Jennifer Noro; Artur Cavaco-Paulo; Carla Silva. "Hydration is not detrimental for Glycerol:Lactic acid deep eutectic mixtures". Journal of Molecular Liquids (2023): https://doi.org/10.1016/j.molliq.2023.123249.
    10.1016/j.molliq.2023.123249
  4. David S. Freitas; Diana Rocha; Jennifer Noro; Tarsila G. Castro; Artur Cavaco-Paulo; Carla Silva. "Eutectic Mixtures As Green Solvents for Laccase-Catalyzed Reactions". ACS Sustainable Chemistry & Engineering (2023): https://doi.org/10.1021/acssuschemeng.3c04944.
    10.1021/acssuschemeng.3c04944
  5. Joana Santos; Tarsila Castro; Armando Venâncio; Carla Silva. "Degradation of ochratoxins A and B by lipases: A kinetic study unraveled by molecular modeling". Heliyon (2023): https://doi.org/10.1016/j.heliyon.2023.e19921.
    10.1016/j.heliyon.2023.e19921
  6. Tarsila G. Castro; Manuel Melle-Franco; Cristina E. A. Sousa; Artur Cavaco-Paulo; João C. Marcos. "Non-Canonical Amino Acids as Building Blocks for Peptidomimetics: Structure, Function, and Applications". Biomolecules (2023): https://doi.org/10.3390/biom13060981.
    10.3390/biom13060981
  7. Helena Vilaça; André Carvalho; Tarsila Castro; Elisabete M. S. Castanheira; Loic Hilliou; Ian Hamley; Manuel Melle-Franco; Paula M. T. Ferreira; José A. Martins. "Unveiling the Role of Capping Groups in Naphthalene N-Capped Dehydrodipeptide Hydrogels". Gels (2023): https://doi.org/10.3390/gels9060464.
    10.3390/gels9060464
  8. Artem Drogalin; Luís S. Monteiro; Maria José Alves; Tarsila G. Castro. "Golgi a-mannosidase: opposing structures of Drosophila melanogaster and novel human model using molecular dynamics simulations and docking at different pHs". Journal of Biomolecular Structure and Dynamics (2023): https://doi.org/10.1080/07391102.2023.2209184.
    10.1080/07391102.2023.2209184
  9. Lobo, Vítor; Rocha, Ashly; Castro, Tarsila G.; Carvalho, Maria Alice. Corresponding author: Castro, Tarsila G.. "Synthesis of Novel 2,9-Disubstituted-6-morpholino Purine Derivatives Assisted by Virtual Screening and Modelling of Class I PI3K Isoforms". Polymers 15 7 (2023): 1703. http://dx.doi.org/10.3390/polym15071703.
    10.3390/polym15071703
  10. Yu Li; Jing Su; Tarsila G. Castro; Cavaco-Paulo. "Mechanism of Hair Curling via Laccase-Assisted Tyrosine Grafting Using BSA as a Model Protein". Journal of Natural Fibers 20 1 (2023): http://dx.doi.org/10.1080/15440478.2023.2187506.
    10.1080/15440478.2023.2187506
  11. Tiago Ferreira; Ana Loureiro; Jennifer Noro; Artur Cavaco-Paulo; Tarsila G. Castro. Corresponding author: Tarsila G. Castro. "Addressing the Structural Organization of Silicone Alternatives in Formulations by Molecular Dynamics Simulations and a Novel Equilibration Protocol". Polymers (2023): https://doi.org/10.3390/polym15040796.
    10.3390/polym15040796
  12. Castro, Tarsila G.; Ferreira, Tiago; Matamá, Teresa; Munteanu, Florentina-Daniela; Cavaco-Paulo, Artur. "Acetylation and phosphorylation processes modulate Tau's binding to microtubules: A molecular dynamics study". Biochimica et Biophysica Acta (BBA) - General Subjects 1867 2 (2023): 130276. http://dx.doi.org/10.1016/j.bbagen.2022.130276.
    Published • 10.1016/j.bbagen.2022.130276
  13. Carlos B. P. Oliveira; Renato B. Pereira; David M. Pereira; Loic Hilliou; Tarsila G. Castro; José A. Martins; Peter J. Jervis; Paula M. T. Ferreira. "Aryl-Capped Lysine-Dehydroamino Acid Dipeptide Supergelators as Potential Drug Release Systems". International Journal of Molecular Sciences (2022): https://doi.org/10.3390/ijms231911811.
    10.3390/ijms231911811
  14. Freitas, David S.; Rocha, Diana; Castro, Tarsila G.; Noro, Jennifer; Castro, Vânia I. B.; Teixeira, Marta A.; Reis, Rui L.; Cavaco-Paulo, Artur; Silva, Carla. "Green Extraction of Cork Bioactive Compounds Using Natural Deep Eutectic Mixtures". ACS Sustainable Chemistry & Engineering (2022): http://dx.doi.org/10.1021/acssuschemeng.2c01422.
    10.1021/acssuschemeng.2c01422
  15. Tarsila G. Castro; Carla Silva; Teresa Matamá; Artur Cavaco-Paulo. "The Structural Properties of Odorants Modulate Their Association to Human Odorant Binding Protein". Biomolecules 11 2 (2021): 145-145. https://doi.org/10.3390/biom11020145.
    10.3390/biom11020145
  16. Sánchez-González, Ángel; Castro, Tarsila G.; Melle-Franco, Manuel; Gil, Adrià. "From groove binding to intercalation: unravelling the weak interactions and other factors modulating the modes of interaction between methylated phenanthroline-based drugs and duplex DNA". Physical Chemistry Chemical Physics (2021): http://dx.doi.org/10.1039/d1cp04529f.
    10.1039/d1cp04529f
  17. Sara S. Ribeiro; Tarsila G. Castro; Cláudio M. Gomes; João C. Marcos. "Hofmeister effects on protein stability are dependent on the nature of the unfolded state". Physical Chemistry Chemical Physics (2021): https://doi.org/10.1039/D1CP02477A.
    10.1039/D1CP02477A
  18. Noro, Jennifer; Castro, Tarsila G.; Cavaco-Paulo, Artur; Silva, Carla. "a-chymotrypsin catalyses the synthesis of methotrexate oligomers". Process Biochemistry (2020): http://dx.doi.org/10.1016/j.procbio.2020.08.004.
    10.1016/j.procbio.2020.08.004
  19. Noro, Jennifer; Castro, Tarsila; Cavaco-Paulo, Artur; Silva, Carla. "Substrate’s hydrophobicity and enzyme’s modifiers play a major role on the activity of lipase from Thermomyces lanuginosus". Catalysis Science & Technology (2020): http://dx.doi.org/10.1039/d0cy00912a.
    10.1039/d0cy00912a
  20. Tarsila G. Castro; Florentina Daniela Munteanu; Cavaco-Paulo. "Electrostatics of Tau Protein by Molecular Dynamics". Biomolecules (2019): https://www.mdpi.com/2218-273X/9/3/116.
    10.3390/biom9030116
  21. Noro, J.; Castro, T.G.; Gonçalves, F.; Ribeiro, A.; Cavaco-Paulo, A.; Silva, C.. "Catalytic Activation of Esterases by PEGylation for Polyester Synthesis". ChemCatChem 11 10 (2019): 2490-2499. http://www.scopus.com/inward/record.url?eid=2-s2.0-85065169665&partnerID=MN8TOARS.
    10.1002/cctc.201900451
  22. Jing Su; Tarsila G. Castro; Jennifer Noro; Jiajia Fu; Qiang Wang; Carla Silva; Artur Cavaco-Paulo. "The effect of high-energy environments on the structure of laccase-polymerized poly(catechol)". Ultrasonics Sonochemistry 48 (2018): 275-280. https://doi.org/10.1016%2Fj.ultsonch.2018.05.033.
    10.1016/j.ultsonch.2018.05.033
  23. Filipa Gonçalves; Tarsila G. Castro; Nuno G. Azoia; Artur Ribeiro; Carla Silva; Artur Cavaco-Paulo. "Two Engineered OBPs with opposite temperature-dependent affinities towards 1-aminoanthracene". Scientific Reports 8 1 (2018): https://doi.org/10.1038%2Fs41598-018-33085-8.
    10.1038/s41598-018-33085-8
  24. Gonçalves, F.; Castro, T.G.; Nogueira, E.; Pires, R.; Silva, C.; Ribeiro, A.; Cavaco-Paulo, A.. "OBP fused with cell-penetrating peptides promotes liposomal transduction". Colloids and Surfaces B: Biointerfaces 161 (2018): 645-653. http://www.scopus.com/inward/record.url?eid=2-s2.0-85035004175&partnerID=MN8TOARS.
    10.1016/j.colsurfb.2017.11.026
  25. Goncalves, Filipa; Castro, Tarsila; Nogueira, Eugenia; Pires, Ricardo; Reis, Rui L.; Silva, Carla; Ribeiro, Artur; Cavaco-Paulo, Artur. "OBP fused with cell-penetrating and anchor peptides promotes liposomal transduction of 1-aminoanthracene". Abstracts of Papers of the American Chemical Society (2018): https://publons.com/wos-op/publon/19628750/.
  26. Castro, T.G.; Micaêlo, N.M.; Melle-Franco, M.. "Modeling the secondary structures of the peptaibols antiamoebin I and zervamicin II modified with D-amino acids and proline analogues". Journal of Molecular Modeling 23 11 (2017): http://www.scopus.com/inward/record.url?eid=2-s2.0-85031995497&partnerID=MN8TOARS.
    10.1007/s00894-017-3479-5
  27. Vilaça, H.; Castro, T.; Costa, F.M.G.; Melle-Franco, M.; Hilliou, L.; Hamley, I.W.; Castanheira, E.M.S.; Martins, J.A.; Ferreira, P.M.T.. "Self-assembled RGD dehydropeptide hydrogels for drug delivery applications". Journal of Materials Chemistry B 5 43 (2017): 8607-8617. http://www.scopus.com/inward/record.url?eid=2-s2.0-85033386797&partnerID=MN8TOARS.
    10.1039/c7tb01883e
  28. Araújo, Rui Filipe; Proença, Maria Fernanda; Silva, Carlos Jorge; Castro, Tarsila G.; Melle-Franco, Manuel; Paiva, Maria Conceição; Villar-Rodil, Silvia; Tascón, Juan Manuel D.. "Grafting of adipic anhydride to carbon nanotubes through a Diels-Alder cycloaddition/oxidation cascade reaction". Carbon 98 1 (2016): 421-431.
    Published • 10.1016/j.carbon.2015.11.004
  29. Vilaça, H.; Pereira, G.; Castro, T. G.; Hermenegildo, B. F.; Shi, J.; Faria, T. Q.; Micaêlo, N.; et al. "New self-assembled supramolecular hydrogels based on dehydropeptides". J. Mater. Chem. B 3 30 (2015): 6355-6367. http://www.scopus.com/inward/record.url?eid=2-s2.0-84937468225&partnerID=MN8TOARS.
    Published • 10.1039/C5TB00501A
  30. Castro, Tarsila G.; Micaêlo, Nuno M.. "Modeling of Peptaibol Analogues Incorporating Nonpolar a,a-Dialkyl Glycines Shows Improved a-Helical Preorganization and Spontaneous Membrane Permeation". The Journal of Physical Chemistry B 118 3 (2014): 649-658.
    Published • 10.1021/jp4074587
  31. Castro, Tarsila G.; Micaêlo, Nuno M.. "Conformational and Thermodynamic Properties of Non-Canonical a,a-Dialkyl Glycines in the Peptaibol Alamethicin: Molecular Dynamics Studies". The Journal of Physical Chemistry B 118 33 (2014): 9861-9870.
    Published • 10.1021/jp505400q
  32. Castro, Tarsila G.; Araújo, Regiane C.M.U.; Braga, Claudia F.; Silva, Liana S.; Pereira, Arquimedes M.; Lopes, Kelson C.; Carvalho, Antônio B.; et al. "Theoretical calculations of the substituent effect on molecular properties of the RCN---HF hydrogen-bonded complexes with R=NH2, CH3O, CH3, OH, SH, H, Cl, F, CF3, CN and NO2". Vibrational Spectroscopy 49 2 (2009): 133-141.
    Published • 10.1016/j.vibspec.2008.06.005
Preprint
  1. Li Y; Su J; Castro TG; Cavaco-Paulo A. "Mechanism of Laccase-assisted Tyrosine Grafting on Keratin using BSA as a Model Protein". 2021. http://europepmc.org/abstract/PPR/PPR412807.
    10.22541/au.163543479.91637401/v1
Report
  1. Lobo, Vítor; M. Alice Carvalho; Castro, Tarsila Gabriel. 2020. Desenho racional de novos potenciais anticancerígenos: 2-arilpurinas.
Thesis / Dissertation
  1. Castro, Tarsila Gabriel; Melle-Franco, M.; Micaelo, N. M.; Marcos, João Carlos Ramos Nunes. "Conformational properties of unnatural amino acids in peptidomimetics/ foldamers: A molecular modelling study". PhD, 2016. http://hdl.handle.net/1822/42526.
  2. Castro, Tarsila Gabriel; Micaelo, N. M.. "Estudo da estrutura e função de péptidos contendo novas, a,a-dialquilglicinas utilizando métodos de modelação e simulação estrutural". Master, 2011. http://hdl.handle.net/1822/15903.
Activities

Oral presentation

Presentation title Event name
Host (Event location)
2023/03/16 Molecular Dynamics as an active resource on the development of new formulations for commercial use: The case of natural silicone alternatives XII Bioinformatics Open Days
University of Minho (Braga, Portugal)
2022/11/17 Rational design of selective inhibitors for the alpha and gamma isoforms of PI3K 5th SMC - Symposium on Medicinal Chemistry of University of Minho
University of Minho (Braga, Portugal)
2020/02/10 Molecular modelling study of tau neuronal protein, its post-translational modifications and tauopathies 1st BioSIM Cycle of Conferences
BioSIM (Biomolecular SIMulations Research Group (Porto, Portugal)
2018/08 OBP fused with cell-penetrating and anchor peptides promotes liposomal transduction of 1-aminoanthracene. 256th ACS National Meeting
American Chemical Society (Boston, United States)
2013/04/05 Non-canonical amino acids: design of peptidomimetics. 2nd Portuguese Biomolecular Modelling Meeting
(Foz do Arelho, Portugal)
2012/05/25 Study of the structure and function of new alpha, alpha-dialkylglycines using molecular modeling methods. 3ª Jornadas de Química Medicinal
Universidade do Minho (Braga, Portugal)
2011/05/13 Structure and function studies of peptides carrying new alpha, alpha-dialkylglycines through molecular modelling techniques. 1st Portuguese Biomolecular Modelling Meeting
(Tavira, Portugal)
2008 Proposal of a Hydrodesulfurization Reaction Mechanism of benzothiophene using the MoO3 Catalyst. XVI Encontro de Iniciação Científica
Universidade Federal da Paraíba (João Pessoa, Brazil)

Supervision

Thesis Title
Role 		Degree Subject (Type)
Institution / Organization
2023/10/02 - Current Self-Assembly Peptides for Biomedical Applications Unravelled by Molecular Dynamics Simulations
Co-supervisor
 Bioinformática (Master)
Universidade do Minho, Portugal
2021/10/22 - Current In silico QSAR and ADMET studies of new pyrimidopyrimidine derivatives
Co-supervisor of Ananda Sousa Ávila
 Medicinal Chemistry (Master)
Universidade do Minho Centro de Química, Portugal
2021/02/01 - Current Tracking molecules of cosmetic interest using molecular simulations
Supervisor of Tiago Manuel Rocha Ferreia
 Doctoral Program in Chemical and Biological Engineering (PhD)
Universidade do Minho Centro de Engenharia Biológica, Portugal
2020/09/01 - Current Swainsonine Analogues Synthesis Assisted by Molecular Modeling. Biological Evaluation.
Co-supervisor of Artem Drogalin
 Applied Chemistry (PhD)
Universidade do Minho, Portugal
2022/10/18 - 2024/02/19 Computational Elucidation of the Inhibition of Myoglobin Aggregation by Polyethylene Glycol
Co-supervisor of Francisco da Cunha Pereira
 Bioquímica Aplicada (Master)
Universidade do Minho, Portugal
2020/09/01 - 2022/03/22 Rational design and synthesis of novel selective PI3K inhibitors for cancer therapy
Co-supervisor of Vitor Daniel Pereira Lobo
 Medicinal Chemistry (Master)
Universidade do Minho Centro de Química, Portugal

Universidade do Minho, Portugal
2019/11/01 - 2021/01/18 Acetylation’s role in tau structure, electrostatics and dynamics
Supervisor of Tiago Manuel Rocha Ferreira
 Bioinformatics (Master)
Universidade do Minho, Portugal
2018 - 2019/11/30 Design and synthesis of swainsonine analogs from 2,4-benzilidene D-Erythrose, assisted by theoretical mechanistic studies
Co-supervisor of Artem Drogalin
 Medicinal Chemistry (Master)
Universidade do Minho, Portugal
2017/03 - 2017/07 Study of Amino Acid – DNA Interactions by Molecular Modelling.
Supervisor of Ana Catarina Pereira Cordeiro
 Biochemistry (Degree)
Universidade do Minho, Portugal
2015/03 - 2015/07 Study of Amino Acid-Nucleic Acid Interactions by Molecular Modeling.
Co-supervisor of Telma Adriana Pereira Afonso
Biochemistry (Degree)
Universidade do Minho, Portugal

Event participation

Activity description
Type of event 		Event name
Institution / Organization
2022/09/29 - 2022/09/29 Instructor at the Workshop - Simulações de Dinâmica Molecular: Aplicações a Biomoléculas (Molecular Dynamics Simulations: Applications to Biomolecules) https://simposiobqap2022.wixsite.com/iv-simpsio-em-bqa
Symposium
 IV Simpósio do Mestrado em Bioquímica Aplicada
Universidade do Minho, Portugal
2022/07/07 - 2022/07/08 MUG 2022: MACC User Group Workshop
Workshop
 MUG 2022: MACC User Group Workshop
MACC - Minho Advanced Computing Center, Portugal
2018/12/21 - 2018/12/21 EJIBCE - Encontro de Jovens Investigadores de Biologia Computacional Estrutural
Meeting
 EJIBCE - Encontro de Jovens Investigadores de Biologia Computacional Estrutural
Universidade do Porto Faculdade de Medicina, Portugal
2018/07/12 - 2018/07/13 CNaPPES 2018 - Congresso Nacional de Práticas Pedagógicas no Ensino Superior
Congress
 CNaPPES 2018 - Congresso Nacional de Práticas Pedagógicas no Ensino Superior
Universidade do Minho, Portugal

Jury of academic degree

Topic
Role 		Candidate name (Type of degree)
Institution / Organization
2024/02/19 Computational Elucidation of the Inhibition of Myoglobin Aggregation by Polyethylene Glycol
Supervisor
 Francisco da Cunha Pereira (Master)
Universidade do Minho, Portugal
2021/01/18 Acetylation’s role in Tau structure, electrostatics and dynamics
Supervisor
 Tiago Manuel Rocha Ferreira (Master)
Universidade do Minho, Portugal

Consulting

Activity description Institution / Organization
2024/02/01 - Current Collaborator & Coordinator of Modelling Team Solfarcos LDA, Portugal

Course / Discipline taught

Academic session Degree Subject (Type) Institution / Organization
2020/10/07 - 2021/02/12 Modelação Molecular (Molecular Modelling) Química Medicinal (Mestrado integrado) Universidade do Minho, Portugal
2019/09/01 - 2020/01/31 Modelação Molecular (Molecular Modelling) Química Medicinal (Mestrado integrado) Universidade do Minho, Portugal
2018/09/01 - 2019/01/31 Modelação Molecular (Molecular Modelling) Mestrado em Química Medicinal (Mestrado) Universidade do Minho, Portugal
2017/09/01 - 2018/01/31 Modelação Molecular (Molecular Modelling) Química Medicinal (Mestrado integrado) Universidade do Minho, Portugal

Journal scientific committee

Journal title (ISSN) Publisher
2023/01/05 - Current Pharmaceutics (1999-4923 ) MDPI
2023/01/03 - Current Applied Sciences (2076-3417 ) MDPI
2023/01/01 - Current Journal of Biomolecular Structure & Dynamics Taylor & Francis
2021/12 - Current Computational and Structural Biotechnology Journal (2001-0370) Elsevier
2021/11 - Current Cells (2073-4409 ) MDPI
2021/08 - Current Molecules (1420-3049 ) MDPI
2021/04 - Current PLOS ONE (1932-6203) PLOS
2021 - Current Biomolecules (2218-273X) MDPI
2020 - Current International Journal of Molecular Sciences (1422-0067) MDPI
2017 - Current Journal of Molecular Modeling (0948-5023) Springer-Verlag

Other jury / evaluation

Activity description Institution / Organization
2022/09/15 - 2023/04/30 Guest Editor of a Special Issue, in Polymers - MDPI https://www.mdpi.com/journal/polymers/special_issues/L2P820P58E MDPI AG, Switzerland
Distinctions

Award

2019 Awarding of research results - articles
Ministry of Education and Research - National Plan for research, development and innovation, Romania

Other distinction

2021 2021 PCCP HOT Articles - Physical Chemistry Chemical Physics
Royal Society of Chemistry Publishing, United Kingdom