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2021

Journal Paper with direct contribution

  • MODELING THE IMPACTS OF HARBOR DREDGING AND DISPOSAL ON COASTAL WATER-LEVELS AND RUN-UP WITH XBEACH, Coastal Dynamics Conference, 28 June-2 July 2021.
  • Pereira, C., Maranha, J. R. e Cardoso R. (2021). A general mathematical framework for modelling soil-water retention behaviour. 3rd Pan-American Conference on Unsaturated Soils, Rio de Janeiro, Brazil (aceite para publicação).
  • CRAVO A., ROSA A., RODRIGUES M. (2020). Effects of climate change and anthropogenic pressures in the water quality of the Ria Formosa (Portugal). XX Seminário Ibérico de Química Marina - SIQUIMAR 2020, 1 pp.
  • Mendes, Lourenço S.; Lara, Javier L.; Viseu, Maria T. 2021. "Is the Volume-of-Fluid Method Coupled with a Sub-Grid Bubble Equation Efficient for Simulating Local and Continuum Aeration?" Water 13, no. 11: 1535.
  • Balduíno César Mateus,Mateus Mendes,José Torres Farinha nd António Marques Cardoso "Anticipating Future Behavior of an Industrial Press Using LSTM Networks" Appl. Sci. 2021, 11(13), 6101; https://doi.org/10.3390/app11136101
  • Paolillo, A., Sinval, J., Silva, S. A., & Scuderi, V. E. (2021). The relationship between inclusion climate and voice behaviors beyond social exchange obligation: The role of psychological needs satisfaction. Sustainability, 13(18), 1-19. https://doi.org/10.3390/su131810252
  • Balduino Mateus, Mateus Mendes, José Torres Farinha, António Marques Cardoso, Data Analysis for Predictive Maintenance Using Time Series and Deep Learning Models – A Case Study in a Pulp Paper Industry, in Proceedings of the TEPEN 2021 & IncoME-VI, Oct 20-23, 2021, Tianjin, China.
  • João Rodrigues, José Torres Farinha, António Marques Cardoso1 and Mateus Mendes, Prediction of Sensor Values in Paper Pulp Industry Using Neural Networks, Proceedings of the TEPEN 2021 & IncoME-VI, Oct 20-23, 2021, Tianjin, China.
  • Pais, P., Oliveira, J., Almeida, V., Yilmaz, M., Monteiro, P.T., Teixeira, M.C. “Transcriptome-wide differences between Saccharomyces cerevisiae and Saccharomyces cerevisiae var. boulardii: clues on host survival and probiotic activity based on promoter sequence variability”. Genomics, 113(2): 530-539, 2021.
  • Mendes S, et al. (2021) Genomic data and multi-species demographic modelling uncover past hybridization between currently allopatric freshwater species. HEREDITY https://doi.org/10.1038/s41437-021-00466-1.
  • Clemente F, et al. (2021) The genomic history of the Aegean palatial civilizations CELL 184: P2565-2586.e21 https://doi.org/10.1016/j.cell.2021.03.039
  • Palma JHN, 2017, CliPick – Climate change web picker. A tool bridging daily climate needs in process based modelling in forestry and agriculture, Forest Systems [S.l.], v. 26, n. 1, p. eRC01, may 2017. ISSN 2171-9845. https://doi.org/10.5424/fs/2017261-10251
  • SANTOS, M.L., D’AMBROSIO, M., RODRIGO, A.P., PAROLA, A.J. & COSTA, P.M. (2021). A transcriptomic approach to the metabolism of tetrapyrrolic photosensitizers in a marine annelid. Molecules 26, 3924. (doi: 10.3390/molecules26133924).
  • RODRIGO, A.P., GROSSO, A.R., BAPTISTA, P.V., FERNANDES, A.R., & COSTA, P.M. (2021). A transcriptomic approach to the recruitment of venom proteins in a marine annelid. Toxins 13, 97 (doi: 10.3390/toxins13020097).
  • RODRIGO, A.P., MENDES, V.M., MANADAS, B., GROSSO, A.R., ALVES DE MATOS, A.P., BAPTISTA, P.V., COSTA, P.M., FERNANDES, A.R. (2021). Specific antiproliferative properties of proteinaceous toxin secretions from the marine annelid Eulalia sp. onto ovarian cancer cells. Marine Drugs 19, 31 (doi: 10.3390/md19010031).
  • Assessing the effects of PMM2 variants on protein stability Quelhas, D., Carneiro, J., Lopes-Marques, M., Jaeken, J., Martins, E., Rocha, J.F., Teixeira Carla, S.S., Ferreira, C.R., Sousa, S.F., Azevedo, L. (2021) Molecular Genetics and Metabolism, 134 (4), pp. 344-352. DOI: 10.1016/j.ymgme.2021.11.002
  • In silico identification of possible inhibitors for protein kinase B (PknB) of mycobacterium tuberculosis Vieira, T.F., Martins, F.G., Moreira, J.P., Barbosa, T., Sousa, S.F. (2021) Molecules, 26 (20), art. no. 6162, .
  • Structure and thermodynamics of empty clathrate hydrates below the freezing point of water† Fernando J. A. L. Cruz  *a and José P. B. Motaa Phys. Chem. Chem. Phys., 2021,23, 16033-16043 https://doi.org/10.1039/D1CP00893E
  • The milk-derived lactoferrin inhibits V-ATPase activity by targeting its V1 domain Santos-Pereira, C., Rocha, J.F., Fernandes, H.S., Rodrigues, L.R., Côrte-Real, M., Sousa, S.F. (2021) International Journal of Biological Macromolecules, 186, pp. 54-70. DOI: 10.1016/j.ijbiomac.2021.06.200
  • Compensatory epistasis explored by molecular dynamics simulations Serrano, C., Teixeira, C.S.S., Cooper, D.N., Carneiro, J., Lopes-Marques, M., Stenson, P.D., Amorim, A., Prata, M.J., Sousa, S.F., Azevedo, L. (2021) Human Genetics, 140 (9), pp. 1329-1342. DOI: 10.1007/s00439-021-02307-x
  • The complete catalytic mechanism of xanthine oxidase: A computational study Ribeiro, P.M.G., Fernandes, H.S., Maia, L.B., Sousa, S.F., Moura, J.J.G., Cerqueira, N.M.F.S.A. (2021) Inorganic Chemistry Frontiers, 8 (2), pp. 405-416. DOI: 10.1039/d0qi01029d
  • The Catalytic Mechanism of Pdx2 Glutaminase Driven by a Cys-His-Glu Triad: A Computational Study Pina, A.F., Sousa, S.F., Cerqueira, N.M.F.S.A. (2021) ChemBioChem, DOI: 10.1002/cbic.202100555
  • New insights into the catalytic mechanism of the SARS-CoV-2 main protease: an ONIOM QM/MM approach Fernandes, H.S., Sousa, S.F., Cerqueira, N.M.F.S.A. (2021) Molecular Diversity DOI: 10.1007/s11030-021-10259-7
  • Identification of new potential inhibitors of quorum sensing through a specialized multi-level computational approach Martins, F.G., Melo, A., Sousa, S.F. (2021) Molecules, 26 (9), art. no. 2600 DOI: 10.3390/molecules26092600
  • Morgado P., L. Cavique (2021), Seleção de atributos usando LAID e sua implementação em sistemas de computação de alto desempenho, Revista de Ciências da Computação n.16, pp. 93-112.

Journal Paper with indirect contribution (*)

Thesis / Dissertation

  • Manghnani, K. (2021) Extraction and Visualization of Fake News Indicators (Tese de mestrado) - Instituto Superior Técnico, Universidade de Lisboa. Lisboa, Portugal.
  • Mariana Luz, Projecto de mestrado com o titulo: "Assessing the Prevalence of Transcription Readthrough in healthy tissues through computational approaches", Mestrado em Genetica Molecular e Biomedicina, FCT-NOVA;
  • Valerio Fiori, Projecto de mestrado com o titulo: "Finding Biomarkers of Metastatic Potential in Colorectal Cancer", Mestrado em Bioinformatica e Biologia Computacional, FCUL

PhD Thesis

  • GONÇALVES, C. (2019-present). Coleoid venoms: Predicting cephalotoxin function and biotechnological applications from ecological and evolutionary traits. Ph.D. thesis, Faculdade de Ciências e Tecnologia da Universidade Nova de Lisboa, Monte de Caparica. Status: Ongoing. (January 2019). FCT grant ref. SFRH/BD/144914/2019

  • MARTINS, C. (2017-present). Carcinogenic toxicants and emerging pollutants. A comprehensive case-study on toxicant interactions in vivo and in vitro: from Molecular Toxicology to Environmental Risk Assessment. Ph.D. thesis, Faculdade de Ciências e Tecnologia da Universidade Nova de Lisboa, Monte de Caparica. Status: Ongoing. (September 2017). FCT grant ref. SFRH/BD/120030/2016

  • RODRIGO, A.P.C. (2021). The biotechnological value of a novel potent marine biotoxin from the polychaete worm Eulalia viridis: chemical and toxicological evaluation. Ph.D. thesis, Faculdade de Ciências e Tecnologia da Universidade Nova de Lisboa, Monte de Caparica, 246 pp. Status: Approved. Classification: N/A. FCT grant ref. SFRH/BD/109462/2015

  • Henrique Silva Fernandes Título: Computational studies addressed to PLP-Dependent enzymes Programa Doutoral em Química, FCUP/FEUP, Univ Porto Concluída em Julho de 2021

  • Carla Sílvia Silva Teixeira Título: Computational studies addressed to multifunctional enzyme complexes Programa Doutoral em Química, FCUP/FEUP, Univ Porto Concluída em Julho de 2021

  • Cátia Sofia dos Santos Pereira Novel insights on the interaction of lactoferrin with proton pumping ATPases towards understanding its antifungal and anticancer activities Programa Doutoral em Biologia Molecular e Ambiental Molecular (PDBMA), Univ Minho Concluída em Setembro de 2021

  • Inês Raquel Carvalho Leonardo 2020.08210.BD Tecnologias Agrárias e Alimentares Portugal Universidade Nova de Lisboa

Master Thesis

  • CABRAL, I. (2020-present). A computational approach to identify target receptors of marine toxins in the human proteome: Potential biotechnological applications. M.Sc. thesis, Faculdade de Ciências e Tecnologia da Universidade Nova de Lisboa, Monte de Caparica. Status: submitted.
  • SANTOS, M.L. (2021). A transcriptomic approach to the metabolism of porphyrin-like pigments in a marine Polychaeta (Eulalia sp.). M.Sc. thesis, Faculdade de Ciências e Tecnologia da Universidade Nova de Lisboa, Monte de Caparica. 43 pp. + Appendix. Final status: Approved. Classification: 18 (0-20).
  • GROU, M. (2021). A molecular and pathophysiological approach to tissue regeneration in the planarian model. M.Sc. thesis, Faculdade de Ciências e Tecnologia da Universidade Nova de Lisboa, Monte de Caparica, 40 pp. + Annexes. Final status: Approved. Classification: 19 (0-20).
  • PIMPÃO, A. (2021). Novel developments on the association of the AHR-CYP1A1 axis and arterial hypertension related to obstructive sleep apnea. M.Sc. thesis, Faculdade de Ciências e Tecnologia da Universidade Nova de Lisboa, Monte de Caparica (in collaboration with NOVA Medical School), Universidade Nova de Lisboa, Monte de Caparica, 77 pp. + Annexes. Final status: Approved. Classification: 19 (0-20).
  • Mestrado Informação e Sistemas Empresariais, Univ. Aberta/IST da dissertação intitulada "Feature Selection using LAID and its Implementation on High-Performance Computing Systems" de Paulo Morgado, orientado por L. Cavique e defendido em novembro 2021.
  • Mestrado Bolonha em Bioengenharia e Nanossistemas, IST/LISBOA "Empowering Antibiotic Polymers Design through Coarse Grained Molecular Dynamics" Gabriel Nascimento Serafim

Conference Paper

  • “Plantas ameaçadas de extinção - A Lista Vermelha da Flora Vascular de Portugal Continental”, por André Carapeto (Sociedade Portuguesa de Botânica), a 20 de Janeiro de 2021, integrada nas comemorações do Dia do Município de Vila do Bispo, organizada pela Sociedade Portuguesa de Botânica em parceria com a Câmara Municipal de Vila do Bispo.

  • “A flora ameaçada no Município de Leiria”, por André Carapeto (Sociedade Portuguesa de Botânica), a 25 de Fevereiro de 2021, organizada pela Sociedade Portuguesa de Botânica em parceria com a Câmara Municipal de Leiria e o Centro de Interpretação Ambiental de Leiria.

  • MOUTINHO CABRAL, I., MADEIRA, C., GROSSO, A.R., COSTA, P.M. (2021). A study on whole-transcriptomes of two Polychaeta for discovering novel bioproducts with potential biotechnological applications. International Conference for YOUNG Marine Researchers. The Bremen Society for Natural Sciences, Berlin (Germany), September 2021.

  • GONÇALVES, C., MOUTINHO CABRAL, I., RODRIGO, A.P., FONSECA,D., MADEIRA, C., GROSSO, A.R., COSTA, P.M. (2021). A stinging issue: omics and computational tools for the bioprospecting of novel marine toxins. XII European Conference on Marine Natural Products. National University of Ireland, Galway (Ireland), August 2021.

  • MOUTINHO CABRAL, I. (2021). A computational approach to identify target receptors of marine toxins in the human proteome: Potential biotechnological applications. Jornadas Intercalares das Dissertações Anuais dos Mestrados dos Departamentos de Química e Ciências da Vida 2021. NOVA School of Science and Technology, NOVA University of Lisbon, Monte de Caparica (Portugal), February 2021.

  • Deciphering the interaction of lactoferrin with V-ATPase towards a deeper understanding of its mechanisms of action Cátia Santos-Pereira, Juliana F. Rocha, Henrique S. Fernandes, Lígia R. Rodrigues, Manuela Côrte-Real, Sérgio F. Sousa X Bioinformatics Open Days May 6th 2021, Braga, Portugal (online)

  • Structure-based Virtual Screening, Molecular Dynamics and Free Energy calculations for the identification of novel inhibitors against biofilm formation by C.violaceum Fábio G. Martins, André Melo, Sérgio F. Sousa X Bioinformatics Open Days May 6th 2021, Braga, Portugal (online)

  • Structure-based Virtual Screening,Molecular Dynamics and Free Energy calculations for the identification of New Quorum Sensing Inhibitors Fábio G. Martins, André Melo, Sérgio F. Sousa Encontro de jovens investigadores da Universidade do Porto (IJUP) May 7th 2021, Porto, Portugal

  • Specialized multi-level computational approach for the identification of novel quorum sensing inhibitors Fábio G. Martins, André Melo, Sérgio F. Sousa The 24th meeting of the International Society for Molecular Recognition, Affinity 2021 22-24 June 2021, Lisboa, Portugal (online)

  • Identification of potential quorum sensing inhibitors through structure-based virtual screening, molecular dynamics, and free energy calculations Fábio G. Martins, André Melo, Sérgio F. Sousa e-Conference on Innovation in Microbial Control, October 7-8 2021, Porto, Portugal (online)

  • Targeting the PQS system: Discovery of New Quorum Sensing Inhibitors for P. aeruginosa through an in silico methodology Tatiana F. Vieira, Rita P. Magalhães, Manuel Simões, Sérgio F. Sousa e-Conference on Innovation in Microbial Control October 7-8, 2021, Porto, Portugal (online)

  • Machine Learning Classification Models for Identification of Ligand-Target Inhibition Pairs in Biofilm Formation in P.aeruginosa Rita P. Magalhães, Victor de la Oliva, João Carneiro, Sérgio F. Sousa e-Conference on Innovation in Microbial Control October 7-8, 2021, Porto, Portugal (online)

  • Using Biomolecular Simulations to Understand the Enzymatic Activity of Xanthine Oxidase Henrique S. Fernandes, Sérgio F. Sousa, José J. G. Moura, Luísa B. Maia, Nuno M.F.S.A. Cerqueira BioSeminars@UCIBIO July 21st 2021, Lisbon, Portugal (Online)

  • Exploring the Nitrate and Nitrite Reductase Activity of Xanthine Oxidase – a QM/MM study Henrique S. Fernandes, Sérgio F. Sousa, José J. G. Moura, Luísa B. Maia, Nuno M.F.S.A. Cerqueira 12th Molybdenum and Tungsten Enzymes Conference (MoTEC 2021) September 28th to October 1st 2021, Marseille, France (Online)

  • The Nitrate and Nitrite Reductase Activity of Xanthine Oxidase: a Computational Study Henrique S. Fernandes, Sérgio F. Sousa, José J. G. Moura, Luísa B. Maia, Nuno M.F.S.A. Cerqueira XXI SPB National Congress of Biochemistry October 14th to 16th 2021, Universidade de Évora, Évora, Portugal (Online) Note: Award Best Oral Communication

  • Developed of Inverted Virtual Screening Approaches for the Identification of Protein Targets Associated to the Biological Activity of Specific Molecules Tatiana F. Vieira, Sérgio F. Sousa VIII EJIBCE (Encontro de Jovens Investigadores de Biologia Computacional Estrutural) December 21st 2021, Faculdade de Ciências e Tecnologia da Universidade de Coimbra, Coimbra, Portugal

  • A multidisciplinary approach to untangle the mechanisms behind the antifungal activity of lactoferrin Cátia Santos-Pereira, María T. Andrés, Juliana F. Rocha, Henrique S. Fernandes, Susana R. Chaves, José F. Fierro, Hernâni Gerós, Stéphen Manon, Sérgio F. Sousa, Lígia R. Rodrigues, Manuela Côrte-Real 15th International Conference on Lactoferrin: Structure, Function and Applications December 6-10th 2021, Beijing, China (online)

  • Multilocus DNA metabarcoding of complex mixtures containing members of the Boraginaceae family: a step further to assure food safety and quality Inês CARVALHO LEONARDO, Martijn STAATS, Marleen VOORHUIJZEN, Valerie VAN DER VORST, Bas FRONEN, Jorge CAPELO, Maria Teresa BARRETO CRESPO, Frédéric BUSTOS GASPAR November 2021 ISEKI e-conference 2021 - Food Texture, Quality, Safety and Biosecurity in the Global Bioeconomy Online (Austria)

  • Multilocus DNA metabarcoding of complex mixtures containing members of the Boraginaceae family for food safety and quality assurance Inês Carvalho Leonardo, Martijn Staats, Marleen Voorhuijzen, Valerie van der Vorst, Bas Fronen, Jorge Capelo, Maria Teresa Barreto Crespo, and Frédéric Bustos Gaspar November 2021 Microbiotec'21 - Congress of Microbiology and Biotechnology 2021

Conference Poster

  • RODRIGO, A.P., GROSSO, A., MENDES, V.M., MANADAS, B., BATISTA, P.V., FERNANDES, A.R., COSTA, P.M. (2021). Unveiling venomous annelids by combining omics with ecological traits: The example of a phyllodocid. 12th European Conference on Marine Natural Products, Galway (Ireland), September 2021.
  • MOUTINHO CABRAL, I., MADEIRA, C., GROSSO, A.R., COSTA, P.M. (2021). A study on whole-transcriptomes of two Polychaeta for discovering novel bioproducts with potential biotechnological applications. International Conference for YOUNG Marine Researchers. The Bremen Society for Natural Sciences, Berlin (Germany), September 2021.
  • Integrated biochemical and computational approach reveals novel mechanisms underlying the antifungal activity of the milk-derived lactoferrin protein Cátia Santos-Pereira, María T. Andrés, Juliana F. Rocha, Henrique S. Fernandes, Susana R. Chaves, José F. Fierro, Hernâni Gerós, Stéphen Manon, Sérgio F. Sousa, Lígia R. Rodrigues, Manuela Côrte-Real XXI SPB National Congress of Biochemistry 14-16th Oct 2021, Évora, Portugal (online)
  • Application of QM/MM methods for development of plastic degradation enzymes Jorge M. Cunha, Rita P. Magalhães, Henrique S. Fernandes, Sérgio F. Sousa Encontro de jovens investigadores da Universidade do Porto (IJUP) May 6th 2021, Porto, Portugal (online)
  • Integrated in silico approach for the development of a new antipsychotic drug candidate to treat schizophrenia Rodrigo Andrade, Elina Marinho, Alba Iglesias, Jose Brea, Marián Castro, Filipe A. Almeida Paz, Filipe M. Areias, Maria I. Loza, Sérgio F. Sousa and M. Fernanda Proença Encontro de jovens investigadores da Universidade do Porto (IJUP) May 7th 2021, Porto, Portugal
  • Development of a Structural Database of Insecticide Targets Maria F. Araújo, Tatiana F. Vieira, Elisabete M.S. Castanheira Coutinho and Sérgio F. Sousa Encontro de jovens investigadores da Universidade do Porto (IJUP), May 7th 2021, Porto, Portugal
  • Molecular Docking, Molecular Dynamics, and Free Energy Calculations for Identification of New Drugs Against Biofilm Formation in P.aeruginosa Rita P. Magalhães, Tatiana F. Vieira, André Melo, Sérgio F. Sousa Hünfeld 2021: Workshop on Computer Simulation and Theory of Macromolecules April 23-24 2021 (online)
  • Identification of Biofilm Formation Inhibitors in Pseudomonas aeruginosa through Virtual Screening, Molecular Dynamics, and Free Energy Calculations Rita P. Magalhães, Tatiana F. Vieira, André Melo, Sérgio F. Sousa X Bioinformatics Open Days May 6th 2021, Braga, Portugal (online) Best Poster Communication
  • Bioinformatic applications for the development of plastic degradation enzymes using QM/MM Jorge M. Cunha, Rita P. Magalhães, Henrique S. Fernandes, Sérgio F. Sousa X Bioinformatics Open Days May 6th 2021, Braga, Portugal (online)
  • Development of a Structural Database of Insecticide Targets Maria F. Araújo, Tatiana F. Vieira, Elisabete M.S. Castanheira Coutinho, Sérgio F. Sousa X Bioinformatics Open Days May 6th 2021, Braga, Portugal (online)
  • 3D Prediction of Non-B DNA Conformations Associated with MtDNA Genomic Instability André F. Pina, Sérgio F. Sousa, João Carneiro X Bioinformatics Open Days May 6th 2021, Braga, Portugal (online)
  • In silico methodology for the identification of new drugs against biofilm formation in P. aeruginosa Tatiana F. Vieira, Rita P. Magalhães, Sérgio F. Sousa Affinity 2021: The 24th meeting of the International Society for Molecular Recognition 22-24 June 2021 (online)
  • Discovery of New Drugs Against Biofilm Formation in P.aeruginosa through Molecular Docking, Virtual Screening, Molecular Dynamics and MM/GBSA calculations Rita P. Magalhães, Tatiana F. Vieira, André Melo, Sérgio F. Sousa Affinity 2021: The 24th meeting of the International Society for Molecular Recognition 22-24 June 2021 (online)
  • Elucidating the interaction of lactoferrin with V-ATPase towards understanding its mechanisms of action Cátia Santos-Pereira, Juliana F. Rocha, Henrique S. Fernandes, Lígia R. Rodrigues, Manuela Côrte-Real, Sérgio F. Sousa. The 24th meeting of the International Society for Molecular Recognition, Affinity 2021, 22-24 June 2021 Note: Young investigator award
  • A Multi-Level Computational Approach in the Discovery of New Quorum Sensing Inhibitors for P. aeruginosa Tatiana F. Vieira , Cristina Sousa, Sérgio F. Sousa Paul Ehrlich (PE) Euro-PhD Network virtual meeting, MedChem2021 26-28 July 2021 (online)
  • Development of a Classification Model for the Identification of Targets to Known P.aeruginosa Biofilm Formation Inhibitors Rita P. Magalhães, Victor de la Oliva, João Carneiro, Sérgio F. Sousa Machine Learning in Quantum Physics and Chemistry Summer School 24 August to 3 September 2021, Warsaw, Poland Note: Award for 3rd Best Poster
  • Specialized Multi-Level Computational Approach For The Identification of Novel Quorum Sensing Inhibitors Fábio G. Martins, André Melo, Sérgio F. Sousa EMBO virtual Workshop Advances and challenges in biomolecular simulations 18-21 October 2021, Bioexcel (online)
  • Optimization of a Drug Discovery Computer Aided Workflow for Identification of P.aeruginosa Quorum-Sensing Inhibitors Rita P. Magalhães, Tatiana F. Vieira, André Melo, Sérgio F. Sousa EMBO virtual Workshop Advances and challenges in biomolecular simulations 18-21 October 2021, Bioexcel (online)
  • The catalytic mechanism of Nitrilase 2: the role of the Cys-Glu-Lys catalytic triad Carla S. Silva Teixeira, Nuno M.F.S.A. Cerqueira, Sérgio F. Sousa 18th European Symposium on Organic Reactivity (ESOR2021) 21-23 September 2021, Vrije Universiteit Amsterdam, The Netherlands (online)
  • The Cys-Glu-Lys catalytic triad from the nitrilase superfamily: a QM/MM study on Nitrilase 2 Carla S. Silva Teixeira, Nuno M.F.S.A. Cerqueira, Sérgio F. Sousa EMBO virtual Workshop Advances and challenges in biomolecular simulations 18-21 October 2021, Bioexel (virtual)
  • Unveiling the catalytic mechanism of the Cys-Glu-Lys catalytic triads using the Nitrilase 2 as a case study Carla S. Silva Teixeira, Nuno M.F.S.A. Cerqueira, Sérgio F. Sousa VIII EJIBCE (Encontro de Jovens Investigadores de Biologia Computacional Estrutural) 7December 21st 2021, Faculdade de Ciências e Tecnologia da Universidade de Coimbra, Coimbra, Portugal
  • Unraveling the Catalytic Mechanism of Threonine Aldolase, a potential biocatalyst for industrial application Juliana F. Rocha, Sérgio F. Sousa, Nuno M. F. S. A. Cerqueira FEBS 2021 Advanced Course - Computational Approaches to Understanding and Engineering Enzyme Catalysis October 19-22st 2021, Oulu, Finland (online) - Flash Talk
  • The Catalytic Mechanism of the SARS-Cov-2 Main Protease Henrique S. Fernandes, Sérgio F. Sousa, Nuno M.F.S.A. Cerqueira VIII EJIBCE (Encontro de Jovens Investigadores de Biologia Computacional Estrutural) December 21st 2021, Faculdade de Ciências e Tecnologia da Universidade de Coimbra, Coimbra, Portugal
  • Optimization of Classification Models for Identification of Ligand-Target Inhibition Pairs in Biofilm Formation in P.aeruginosa Rita P. Magalhães, Victor de la Oliva, João Carneiro, Sérgio F. Sousa VIII EJIBCE (Encontro de Jovens Investigadores de Biologia Computacional Estrutural) December 21st 2021, Faculdade de Ciências e Tecnologia da Universidade de Coimbra, Coimbra, Portugal
  • A computational study on the catalytic mechanism of Pdx2: a glutaminase containing the Cys-His-Glu triad André F. Pina, Sérgio F. Sousa, Nuno M.F.S.A. Cerqueira VIII EJIBCE (Encontro de Jovens Investigadores de Biologia Computacional Estrutural) December 21st 2021, Faculdade de Ciências e Tecnologia da Universidade de Coimbra, Coimbra, Portugal
  • Specialized Multi-Level Computational Protocol for the Identification of Potential New Drugs Fábio G. Martins, Tatiana F. Vieira, Joel P. Moreira, Tiago Barbosa, Sérgio F. Sousa VIII EJIBCE (Encontro de Jovens Investigadores de Biologia Computacional Estrutural) December 21st 2021, Faculdade de Ciências e Tecnologia da Universidade de Coimbra, Coimbra, Portugal
  • Unraveling the catalytic mechanism of Threonine aldolase - a critical enzyme in the pharmaceutical industry Juliana F. Rocha, Sérgio F. Sousa, Nuno M.F.S.A. Cerqueira VIII EJIBCE (Encontro de Jovens Investigadores de Biologia Computacional Estrutural) December 21st 2021, Faculdade de Ciências e Tecnologia da Universidade de Coimbra, Coimbra, Portugal
  • Bridging the gap between lactoferrin and V-ATPase through a multi-stage computational approach Cátia Santos-Pereira, Juliana F. Rocha, Henrique S. Fernandes, Lígia R. Rodrigues, Manuela Côrte-Real, Sérgio F. Sousa VIII EJIBCE (Encontro de Jovens Investigadores de Biologia Computacional Estrutural) December 21st 2021, Faculdade de Ciências e Tecnologia da Universidade de Coimbra, Coimbra, Portugal
  • Molecular detection of species from the Boraginaceae family to safeguard food and feed safety, integrity, authenticity, and quality Inês Carvalho Leonardo, Jorge Capelo, Maria Teresa Barreto Crespo, and Frédéric Bustos Gaspar November 2021 Microbiotec'21 - Congress of Microbiology and Biotechnology 2021
  • The complete genome sequence of Alicyclobacillus acidoterrestris DSM 3922T, a food spoiler taint producing strain Inês Carvalho Leonardo, Maria Teresa Barreto Crespo, and Frédéric Bustos Gaspar November 2021 Microbiotec'21 - Congress of Microbiology and Biotechnology 2021

Dataset

  • MOUTINHO CABRAL, I., MADEIRA, C., GROSSO, A.R., COSTA, P.M. Comparative transcriptomics between two potential toxin-secreting marine annelids: Glycera alba and Hediste diversicolor. GenBank OL606744-OL606747 (embargo pending)
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