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Natercia Fernandes Bras (Assistant Researcher, CEECIND/02017/2018).I am an Assistant Researcher at DQB-Faculty of Sciences - University of Porto, and currently I am collaborating (as a senior scientist) with the AK Zipse Group - Dept. Chemie, Ludwig-Maximilians-Universität München, Germany. I authored/co-authored 79 peer-reviewed publications and 3 book chapters. My h-index is 25. I collaborated with 145 co-workers in co-authored publications. I have large experience in computational chemistry, molecular modelling and drug design in silico studies: protein engineering, protein-protein and protein-ligand interactions; molecular docking, structure-based and virtual screening; molecular dynamics simulations and quantum-mechanics/molecular-mechanics methods; software development and machine learning. I also attained skillful knowledge in biophysical assays. My current scientific areas of interest: in silico study of mechanisms of action, protein-polyphenol interactions and drug design. Computational approaches: i) Molecular Modelling, Docking and Virtual Screening; ii) Quantum Mechanics (QM), Molecular Mechanics (MM), QM/MM method (ONIOM), rare events method (Transition Path Sampling); iii) Conventional Molecular Dynamics (MD) and enhanced MD simulations (e.g. accelerated MD, Metadynamics, steered MD and Umbrella sampling); iv) Free Energy Calculations; v) Mutational Calculations: Alanine Scanning Mutagenesis method (ASM). Biophysical Techniques: Enzymatic Activity Assays, Fluorescence Quenching, Circular Dichroism, Nephelometry, Dynamic Light Scattering, Statistical Analysis. I have considerable software skills in relevant modeling (Modeller, Discovery Studio), molecular dynamics (Amber, NAMD, Gromacs, Charmm) and docking software (Gold, Autodock, VINA, HADDOCK); quantum mechanics (Gaussian, GaussView), and visualizing software (VMD, Pymol, ChemDraw, Illustrator). MS-office, Windows/Unix/Mac administrator.
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Identification

Personal identification

Full name
Natercia Fernandes Bras

Citation names

  • Bras, Natercia F.

Author identifiers

Ciência ID
C819-ACD6-32C8
ORCID iD
0000-0002-3130-9807
Researcher Id
D-5493-2013
Scopus Author Id
23990278600

Email addresses

  • nbras@fc.up.pt (Professional)

Websites

Knowledge fields

  • Exact Sciences - Chemical Sciences
  • Natural sciences - Biological Sciences - Biochemistry
  • Engineering and Technology - Industrial Biotechnology - Biocatalysis
  • Exact Sciences - Chemical Sciences - Organic Chemistry

Languages

Language Speaking Reading Writing Listening Peer-review
English Advanced (C1) Proficiency (C2) Advanced (C1) Advanced (C1)
French Intermediate (B1) Intermediate (B1) Beginner (A1) Intermediate (B1)
Spanish; Castilian Advanced (C1) Advanced (C1) Beginner (A1) Advanced (C1)
German Beginner (A1) Beginner (A1) Beginner (A1) Beginner (A1)
Portuguese (Mother tongue)
Education
Degree Classification
2011/01/07
Concluded
 Doutoramento em Química (Doutoramento)
Universidade do Porto Faculdade de Ciências, Portugal
"Optimizing the enzymatic synthesis of oligosaccharides" (THESIS/DISSERTATION)
 Aprovado por unanimidade
2009 - 2010
Concluded
 Milestone Level of Professional Training in English (Outros)
Wall Street Institute - Porto, Portugal
2006 - 2007
Concluded
 Entrepreneurship Course (Pós-Graduação)
Management School of Porto , Portugal
 17
2005/01 - 2005/06
Concluded
 Certificate of Professional Training - Educational Training Course (Outros)
World Project Management, Portugal
2005
Concluded
 Bioquímica (Licenciatura)
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
"Electrical activity of beta-pancreatic cell: the role of HCN channels" (THESIS/DISSERTATION)
 15
Affiliation

Others

Category
Host institution 		Employer
2020/06/01 - 2026/05/31 CEECIND/02017/2018 - Assistant Researcher Assistant Researcher at the Computational Biochemistry Group - In silico and in vitro assessment of natural compounds as novel anti-amyloid drugs REQUIMTE LAQV Porto, Portugal
2015/01/01 - 2019/12/31 FCT Investigator 2014 - Assistant Researcher at the Computational Biochemistry Group - Computational tools on the search for new oral antidiabetic drugs REQUIMTE Unidade de Ciências Biomoleculares Aplicadas, Portugal
2016/07 - 2018/06 Visiting Scientist at the Schwartz Research Group, University of Arizona (US) - Learned about Transition Path Sampling calculations and study the effect of point mutations in the cardiac thin filament REQUIMTE Unidade de Ciências Biomoleculares Aplicadas, Portugal
2013/03/11 - 2014/12/31 Assistant Researcher position at the Computational Biochemistry Group, University of Porto REQUIMTE Unidade de Ciências Biomoleculares Aplicadas, Portugal
2011/02/01 - 2013/03/10 Post-doctoral researcher in the project “New Drugs for Hypertension”. REQUIMTE Unidade de Ciências Biomoleculares Aplicadas, Portugal
2012/04/01 - 2012/06/30 Researcher at the Michele Parrinello Group in the study of the structural rearrangements of angiotensinogen upon renin binding, using Metadynamics to enhance conformational sampling in MD simulations. Department of Chemistry and Applied Biosciences – ETH Zurich, Switzerland
2010/11/01 - 2010/12/31 Researcher at the Morokuma Group - Learned about the hybrid QM/MM ONIOM method and iron-dependent enzymatic mechanisms - Aromatic Tyrosine Hydroxylation Fukui Institute for Fundamental Chemistry of Kyoto University, Japan
2006/11/01 - 2010/10/31 Ph.D. student in the project “Optimizing the enzymatic synthesis of oligosaccharides”. REQUIMTE Unidade de Ciências Biomoleculares Aplicadas, Portugal
2005/09/01 - 2006/10/30 Research Fellow, Theoretical Chemistry and Computational Biochemistry Group REQUIMTE Unidade de Ciências Biomoleculares Aplicadas, Portugal
2004/09/01 - 2005/07/31 Laboratory trainee: main researcher in the project “Electrical activity of beta-pancreatic cell: the role of HCN channels”. Universidade de Coimbra, Portugal
Projects

Contract

Designation Funders
2018 - 2021 Bases moleculares para la interpretación de la astringencia y de su modulación mediante el uso de biopolímeros.
AGL2017-84793-C2-1-R
Researcher
REQUIMTE Unidade de Ciências Biomoleculares Aplicadas, Portugal
 Spanish MINECO and FEDER
Ongoing
2017 - 2020 The role of chromosome segregation machinery defects in genetic predisposition to prostate cancer.
PTDC/MED-GEN/28245/2017
Researcher
REQUIMTE Unidade de Ciências Biomoleculares Aplicadas, Portugal
 Fundação para a Ciência e a Tecnologia
Ongoing
2017 - 2020 Dietary polyphenol’s role in the prevention of celiac disease.
PTDC/OCE-ETA/32287/2017
Researcher
REQUIMTE Unidade de Ciências Biomoleculares Aplicadas, Portugal
 Fundação para a Ciência e a Tecnologia
Ongoing
2017/02/01 - 2019/12/31 Assessment of natural compounds as novel anti-diabetic drugs
Assessment of natural compounds as novel anti-diabetic drugs.
UID/Multi/04378/2019
Principal investigator
REQUIMTE Unidade de Ciências Biomoleculares Aplicadas, Portugal
 REQUIMTE Unidade de Ciências Biomoleculares Aplicadas
Ongoing
2016 - 2019 (Fe)rrying plants to prevent chlorosis
grant.Provided by PTCRIS: 142144
PTDC/AGR-PRO/3515/2014
Researcher
REQUIMTE Unidade de Ciências Biomoleculares Aplicadas, Portugal
 Fundação para a Ciência e a Tecnologia
Ongoing
2016 - 2019 An integrative structural biology approach to characterise the protein-carbohydrate microbial recognition
grant.Provided by PTCRIS: 139494
PTDC/BBB-BEP/0869/2014
Researcher
REQUIMTE Unidade de Ciências Biomoleculares Aplicadas, Portugal
 Fundação para a Ciência e a Tecnologia
Ongoing
2016 - 2019 New Technologies for three Health Challenges of Modern Societies: Diabetes, Drug Abuse and Kidney Diseases.
NORTE-01-0145-FEDER-000024
Researcher
REQUIMTE Unidade de Ciências Biomoleculares Aplicadas, Portugal
 CCRN - Comissão de Coordenação da Região Norte
Ongoing
2015 - 2019 VINE&WINE RESIDUES: Unlimited resources of high-value polyphenols for application into Functional Foods.
PTDC/AGR-TEC/2789/2014
Researcher
REQUIMTE Unidade de Ciências Biomoleculares Aplicadas, Portugal
 Fundação para a Ciência e a Tecnologia
Ongoing
2014 - 2017 Evaluacion de estrategias tecnologicas adaptativas para vinification en condiciones de cambio climatico.
AGL2014-58486-C02-R-1
Researcher
REQUIMTE Unidade de Ciências Biomoleculares Aplicadas, Portugal
 Spanish MINECO and FEDER
Concluded
2013 - 2016 ENZYMATIC CATALYSIS - seeking a global picture
grant.Provided by PTCRIS: 128544
EXCL/QEQ-COM/0394/2012
Researcher
REQUIMTE Unidade de Ciências Biomoleculares Aplicadas, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2012/08 - 2015/11 New drugs to prevent Herpes Simplex virus type 1 infections
grant.Provided by PTCRIS: 122916
PTDC/QUI-QUI/122916/2010
Principal investigator
REQUIMTE Unidade de Ciências Biomoleculares Aplicadas, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2012 - 2015 New drugs for hypertension
grant.Provided by PTCRIS: 121744
PTDC/QUI-QUI/121744/2010
Researcher
Fundação para a Ciência e a Tecnologia
Concluded
Outputs

Publications

Book chapter
  1. Brás, N.F.; Coimbra, J.T.S.; Neves, R.P.P.; Cerqueira, N.M.F.S.A.; Sousa, S.F.; Fernandes, P.A.; Ramos, M.J.. "Computational Biochemistry". In Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. Elsevier, 2015.
    10.1016/b978-0-12-409547-2.10833-9
  2. Brás, N. F.; Cerqueira, N. M. F. S. A.; Sousa, S. F.; Fernandes, P. A.; Ramos, M. J.. "Protein Ligand DockingDocking in Drug DiscoveryDrug Discovery". In Protein Modelling, 249-286. Springer International Publishing, 2014.
    10.1007/978-3-319-09976-7_11
  3. Cerqueira, Nuno; Brás, Natércia F.; Ramos, Maria J.; Alexandrino, Pedro F.. "Glycosidases – A Mechanistic Overview". In Carbohydrates - Comprehensive Studies on Glycobiology and Glycotechnology. InTech, 2012.
    10.5772/52019
Conference poster
  1. Ferrer-Gallego, Raul; Bras, Natercia. "Interaction between wine phenolic acids and salivary proteins by STD-NMR and Molecular Dynamics simulations". Paper presented in XXVIIIth international Conference on Polyphenols 2016, Vienna - Austria, 2016.
  2. Teixeira, Natercia; Bras, Natercia. "The influence of the self-association effect on the anthocyanin copigmentation mechanism". Paper presented in XXVIIIth international Conference on Polyphenols 2016, Vienna - Austria, 2016.
  3. Fernandes, Iva; Bras, Natercia. "Multiple-approach studies to assess anthocyanin gastric absorption – potential role of GLUT1". Paper presented in 7th international Conference on Polyphenols and Health (ICPH), Tours - France, 2015.
  4. Pinto, Gaspar P.; Bras, Natercia. "A Computational Study on the Catalytic Mechanism from the Human Pancreatic alpha-Amylase". Paper presented in Femex - Promoting Female Excellence in Theoretical and Computational Chemistry II, Oslo - Norway, 2014.
  5. Coimbra, João T. S.; Bras, Natercia. "Relevant interactions of potential drugs and membrane models revealed by molecular dynamics simulations". Paper presented in Binding free energy and kinetics: computation meets experiments - Cecam Workshop, Genoa – Italy, 2014.
  6. Bras, Natercia. "Computational mechanistic insights for new therapies against the Herpes Simplex Virus". Paper presented in Binding free energy and kinetics: computation meets experiments - Cecam Workshop, Genoa – Italy, 2014.
  7. Pinto, Gaspar P.; Bras, Natercia. "A Computational Study on the Catalytic Mechanism from the Human Pancreatic alpha-Amylase: The Glycosylation and Deglycosylation Steps". Paper presented in 4th Portuguese Young Chemists Meeting, Universidade de Coimbra (Portugal), 2014.
  8. Bras, Natercia. "Computational studies on the hypertension regulator Renin". Paper presented in CoDECS: Convergent Distributed Environment for Computational Spectroscopy - Summer School, Geneva – Switzerland, 2013.
  9. Sousa, Rui P.; Bras, Natercia. "Uncovering the catalytic mechanism of human Heparan Sulfate-3-O-Sulfotransferase using computational methods". Paper presented in XXIII Encontro Nacional da Sociedade Portuguesa de Química, Universidade de Aveiro (Portugal), 2013.
  10. Calixto, Ana R.; Bras, Natercia. "Computational Studies on the Catalytic Mechanism of Human Renin". Paper presented in XXIII Encontro Nacional da Sociedade Portuguesa de Química, Universidade de Aveiro (Portugal), 2013.
  11. Sousa, Rui P.; Bras, Natercia. "Studies on the Catalytic Mechanism of Human Heparan Sulfate-3-O-Sulfotransferase - A Computational Approach". Paper presented in 6º Encontro de Investigação Jovem da Universidade do Porto, Porto (Portugal), 2013.
  12. Sousa, Rui P.; Bras, Natercia. "Computational Studies on the Catalytic Mechanism of Human Heparan Sulfate 3-O-Sulfotransferase". Paper presented in XVIII Encontro Luso-Galego de Química, Universidade de Trás-os-Montes e Alto Douro, Vila Real (Portugal), 2012.
  13. Calixto, Ana R.; Bras, Natercia. "A QM/MM investigation of the catalytic mechanism of human renin protease". Paper presented in XVIII Encontro Luso-Galego de Química, Universidade de Trás-os-Montes e Alto Douro, Vila Real (Portugal), 2012.
  14. Calixto, Ana R.; Bras, Natercia. "Computational study of the catalytic mechanism of human renin protease". Paper presented in 5th Meeting of Young Researchers of U. Porto (IJUP 2012), Porto (Portugal), 2012.
  15. Bras, Natercia. "Uncovering the Catalytic Mechanism of ß-Galactosidase to Optimize Saccharide Synthesis". Paper presented in 9th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC-2011), Santiago de Compostela (Spain), 2011.
  16. Bras, Natercia. "Revealing the Tyrosine Hydroxylase catalytic Mechanism with QM/MM Methods". Paper presented in 5th Symposium on Theoretical Biophysics (TheoBio-11), Funchal (Portugal), 2011.
  17. Ferreirinha, Diogo; Bras, Natercia. "Uncovering the flap opening energetics in HIV-1 protease". Paper presented in 5th Symposium on Theoretical Biophysics (TheoBio-11), Funchal (Portugal), 2011.
  18. Bras, Natercia. "Computational Enzymatic Catalysis". Paper presented in Encontro do Laboratório Associado REQUIMTE (Rede de Química e Tecnologia), Fátima (Portugal), 2011.
  19. Bras, Natercia. "Computational Studies on Enzymatic Catalytic Mechanisms". Paper presented in 8th FIFC Symposium (Fukui Institute for Fundamental Chemistry Kyoto University), Kyoto (Japan), 2010.
  20. Bras, Natercia. "Computational studies on glycosidic linkages hydrolyses". Paper presented in 4th Symposium on Theoretical Biophysics (TheoBio-09), Roscoff (France), 2009.
  21. Cruz, Luis; Bras, Natercia. "Two Diasteroisomers of Vinylcatechin dimers obtained from an unsual acid catalyzed dimerization". Paper presented in 8º Encontro Nacional de Química Orgânica, Aveiro (Portugal), 2009.
  22. Bras, Natercia. "Computational Studies on the Escherichia coli ß-Galactosidase catalytic mechanism". Paper presented in 9º Encontro Nacional de Química Física, Aveiro (Portugal), 2009.
  23. Bras, Natercia. "Computational Studies of Vinylcatechin dimer conformations". Paper presented in 9º Encontro Nacional de Química Física, Aveiro (Portugal), 2009.
  24. Bras, Natercia. "DFT Studies on the ß-Galactosidase catalytic mechanism". Paper presented in President’s Meeting 2008 – Pushing the Boundaries of Biomolecular Simulations, Ascona (Switzerland), 2008.
  25. Bras, Natercia. "ß-Galactooligosaccharides (GOS) and ß-Galactosidase: Docking and Molecular Dynamics Studies". Paper presented in 7th International Meeting of the Portuguese Carbohydrate Group - Glupor 7, Oeiras (Portugal), 2007.
  26. Bras, Natercia. "Molecular Determinants of Ligand Specificity in Family 11 Carbohydrate Binding Modules (CBM11): An X-ray Crystallography, NMR and Computational Chemistry combined approach". Paper presented in 4º Encontro do Laboratório Associado REQUIMTE (Rede de química e tecnologia), Fátima (Portugal), 2006.
Journal article
  1. Natércia F. Brás; Salavat S. Ashirbaev; Hendrik Zipse. "Combined in Silico and in Vitro Approaches To Uncover the Oxidation and Schiff Base Reaction of Baicalein as an Inhibitor of Amyloid Protein Aggregation". Chemistry – A European Journal 28 11 (2022): https://doi.org/10.1002/chem.202104240.
    10.1002/chem.202104240
  2. Dharmendra Kashyap; Shweta Jakhmola; Deeksha Tiwari; Rajesh Kumar; N. S. Hari Narayana Moorthy; Manivannan Elangovan; Natércia F. Brás; Hem Chandra Jha. "Plant derived active compounds as potential anti SARS-CoV-2 agents: an in-silico study". Journal of Biomolecular Structure and Dynamics (2021): https://doi.org/10.1080/07391102.2021.1947384.
    10.1080/07391102.2021.1947384
  3. Patrícia Correia; Paula Araújo; Carolina Ribeiro; Hélder Oliveira; Ana Rita Pereira; Nuno Mateus; Victor de Freitas; et al. "Anthocyanin-Related Pigments: Natural Allies for Skin Health Maintenance and Protection". Antioxidants 10 7 (2021): 1038-1038. https://doi.org/10.3390/antiox10071038.
    10.3390/antiox10071038
  4. Patrícia Correia; Hélder Oliveira; Paula Araújo; Natércia F. Brás; Ana Rita Pereira; Joana Moreira; Victor de Freitas; et al. "The Role of Anthocyanins, Deoxyanthocyanins and Pyranoanthocyanins on the Modulation of Tyrosinase Activity: An In Vitro and In Silico Approach". International Journal of Molecular Sciences 22 12 (2021): 6192-6192. https://doi.org/10.3390/ijms22126192.
    10.3390/ijms22126192
  5. Brás, Natércia F.; Neves, Rui P.P.; Lopes, Filipa A.A.; Correia, Márcia A.S.; Palma, Angelina S.; Sousa, Sérgio F.; Ramos, Maria J.. "Combined in silico and in vitro studies to identify novel antidiabetic flavonoids targeting glycogen phosphorylase". 108 (2021): 104552. https://www.sciencedirect.com/science/article/pii/S0045206820318502?utm_campaign=STMJ_AUTH_SERV_PUBLISHED&utm_medium=email&utm_acid=91146960&SIS_ID=&dgcid=STMJ_AUTH_SERV_PUBLISHED&CMX_ID=&utm_in=DM125440&utm_source=AC_.
    10.1016/j.bioorg.2020.104552
  6. Mendoza, Johan; Oliveira, Joana; Araújo, Paula; Basílio, Nuno; Teixeira, Natércia; Brás, Natércia F.; Pina, Fernando; Yoshida, Kumi; de Freitas, Victor. "The peculiarity of malvidin 3-O-(6-O-p-coumaroyl) glucoside aggregation. Intra and intermolecular interactions". Dyes and Pigments 180 (2020): 108382. http://dx.doi.org/10.1016/j.dyepig.2020.108382.
    10.1016/j.dyepig.2020.108382
  7. Hélder Oliveira; Ana Fernandes; Natércia F. Brás; Nuno Mateus; Victor de Freitas; Iva Fernandes. "Anthocyanins as Antidiabetic Agents¿ In Vitro and In Silico Approaches of Preventive and Therapeutic Effects". Molecules (2020): https://doi.org/10.3390/molecules25173813.
    10.3390/molecules25173813
  8. Han, Fuliang; Oliveira, Hélder; Brás, Natércia F.; Fernandes, Iva; Cruz, Luís; De Freitas, Victor; Mateus, Nuno. "In vitro gastrointestinal absorption of red wine anthocyanins – Impact of structural complexity and phase II metabolization". Food Chemistry 317 (2020): 126398. http://dx.doi.org/10.1016/j.foodchem.2020.126398.
    10.1016/j.foodchem.2020.126398
  9. Nabais, P.; Oliveira, J.; Pina, F.; Teixeira, N.; de Freitas, V.; Brás, N. F.; Clemente, A.; et al. "A 1000-year-old mystery solved: Unlocking the molecular structure for the medieval blue from Chrozophora tinctoria, also known as folium". Science Advances 6 16 (2020): eaaz7772. http://dx.doi.org/10.1126/sciadv.aaz7772.
    10.1126/sciadv.aaz7772
  10. Manjón, Elvira; Brás, Natércia F.; García-Estévez, Ignacio; Escribano-Bailón, M. Teresa. "Cell Wall Mannoproteins from Yeast Affect Salivary Protein–Flavanol Interactions through Different Molecular Mechanisms". Journal of Agricultural and Food Chemistry (2020): http://dx.doi.org/10.1021/acs.jafc.9b08083.
    10.1021/acs.jafc.9b08083
  11. Sousa, Rui; Moorthy, NS Hari Narayana; Bras, Natercia; Fernandes, Pedro; Ramos, Maria. "Binding Mode Prediction and Identification of New Lead Compounds from Natural Products as 3-OST Enzyme Inhibitors". Letters in Drug Design & Discovery 17 (2020): http://dx.doi.org/10.2174/1570180817666200313105944.
    10.2174/1570180817666200313105944
  12. Dias, Ricardo; Brás, Natércia F.; Pérez-Gregorio, Maria; Fernandes, Iva; Mateus, Nuno; Freitas, Victor. "A multi-spectroscopic study on the interaction of food polyphenols with a bioactive gluten peptide: From chemistry to biological implications". Food Chemistry 299 (2019): 125051. http://dx.doi.org/10.1016/j.foodchem.2019.125051.
    10.1016/j.foodchem.2019.125051
  13. Coimbra, João T. S.; Brás, Natércia F.; Fernandes, Pedro A.; Rangel, Maria; Ramos, Maria J.. "A computational study on the redox properties and binding affinities of iron complexes of hydroxypyridinones". Journal of Molecular Modeling 25 6 (2019): http://dx.doi.org/10.1007/s00894-019-4037-0.
    10.1007/s00894-019-4037-0
  14. Oliveira, Hélder; Roma-Rodrigues, Catarina; Santos, Ana; Veigas, Bruno; Brás, Natércia; Faria, Ana; Calhau, Conceição; et al. "GLUT1 and GLUT3 involvement in anthocyanin gastric transport- Nanobased targeted approach". Scientific Reports 9 1 (2019): http://dx.doi.org/10.1038/s41598-018-37283-2.
    10.1038/s41598-018-37283-2
  15. Silva, André M.N.; Coimbra, João T.S.; Castro, Maria M.; Oliveira, Ângela; Brás, Natércia F.; Fernandes, Pedro A.; Ramos, Maria J.; Rangel, Maria. "Determining the glycation site specificity of human holo-transferrin". Journal of Inorganic Biochemistry 186 (2018): 95-102. http://dx.doi.org/10.1016/j.jinorgbio.2018.05.016.
    10.1016/j.jinorgbio.2018.05.016
  16. Susana Soares; Mafalda Santos Silva; Ignacio García-Estevez; Peggy Großmann; Natércia Brás; Elsa Brandão; Nuno Mateus; et al. "Human Bitter Taste Receptors Are Activated by Different Classes of Polyphenols". Journal of Agricultural and Food Chemistry (2018): https://doi.org/10.1021/acs.jafc.8b03569.
    10.1021/acs.jafc.8b03569
  17. Natércia F. Brás; Pedro A. Fernandes; Maria J. Ramos. "Understanding the Rate-Limiting Step of Glycogenolysis by Using QM/MM Calculations on Human Glycogen Phosphorylase". ChemMedChem 13 15 (2018): 1608-1616. https://doi.org/10.1002/cmdc.201800218.
    10.1002/cmdc.201800218
  18. Dias, Ricardo; Brás, Natércia F.; Fernandes, Iva; Pérez-Gregorio, Maria; Mateus, Nuno; Freitas, Victor. "Molecular insights on the interaction and preventive potential of epigallocatechin-3-gallate in Celiac Disease". International Journal of Biological Macromolecules 112 (2018): 1029-1037. http://dx.doi.org/10.1016/j.ijbiomac.2018.02.055.
    10.1016/j.ijbiomac.2018.02.055
  19. Pedro Ferreira; Nuno M.F.S.A. Cerqueira; Natércia F. Brás; Pedro A. Fernandes; Maria J. Ramos. "Parametrization of Molybdenum Cofactors for the AMBER Force Field". Journal of Chemical Theory and Computation (2018): https://doi.org/10.1021/acs.jctc.8b00137.
    10.1021/acs.jctc.8b00137
  20. Natércia F. Brás; Diogo Santos-Martins; Pedro A. Fernandes; Maria J. Ramos. "Mechanistic Pathway on Human a-Glucosidase Maltase-Glucoamylase Unveiled by QM/MM Calculations". The Journal of Physical Chemistry B (2018): https://doi.org/10.1021/acs.jpcb.8b01321.
    10.1021/acs.jpcb.8b01321
  21. Soares, Susana; García-Estévez, Ignacio; Ferrer-Galego, Raúl; Brás, Natércia F.; Brandão, Elsa; Silva, Mafalda; Teixeira, Natércia; et al. "Study of human salivary proline-rich proteins interaction with food tannins". Food Chemistry 243 (2018): 175-185. http://dx.doi.org/10.1016/j.foodchem.2017.09.063.
    10.1016/j.foodchem.2017.09.063
  22. Natércia F. Brás; Pedro A. Fernandes; Maria J. Ramos; Steven D. Schwartz. "Mechanistic Insights on Human Phosphoglucomutase Revealed by Transition Path Sampling and Molecular Dynamics Calculations". Chemistry - A European Journal 24 8 (2018): 1978-1987. https://doi.org/10.1002/chem.201705090.
    10.1002/chem.201705090
  23. João T. S. Coimbra; Natércia F. Brás; Pedro A. Fernandes; Maria Rangel; Maria J. Ramos. "Membrane partition of bis-(3-hydroxy-4-pyridinonato) zinc(ii) complexes revealed by molecular dynamics simulations". RSC Advances (2018): https://doi.org/10.1039/C8RA03602K.
    10.1039/C8RA03602K
  24. Azevedo, Joana; Fernandes, Ana; Oliveira, Joana; Brás, Natércia F.; Reis, Sofia; Lopes, Paulo; Roseira, Isabel; et al. "Reactivity of Cork Extracts with (+)-Catechin and Malvidin-3-O-glucoside in Wine Model Solutions: Identification of a New Family of Ellagitannin-Derived Compounds (Corklins)". Journal of Agricultural and Food Chemistry 65 39 (2017): 8714-8726. http://dx.doi.org/10.1021/acs.jafc.7b02845.
    10.1021/acs.jafc.7b02845
  25. Oliveira, Joana; Araújo, Paula; Fernandes, Ana; Brás, Natércia F.; Mateus, Nuno; Pina, Fernando; de Freitas, Victor. "Influence of the structural features of amino-based pyranoanthocyanins on their acid-base equilibria in aqueous solutions". Dyes and Pigments 141 (2017): 479-486. http://dx.doi.org/10.1016/j.dyepig.2017.03.005.
    10.1016/j.dyepig.2017.03.005
  26. Ramos-Pineda, Alba María; García-Estévez, Ignacio; Brás, Natércia F.; Martín del Valle, Eva M.; Dueñas, Montserrat; Escribano Bailón, María Teresa. "Molecular Approach to the Synergistic Effect on Astringency Elicited by Mixtures of Flavanols". Journal of Agricultural and Food Chemistry 65 31 (2017): 6425-6433. http://dx.doi.org/10.1021/acs.jafc.7b01600.
    10.1021/acs.jafc.7b01600
  27. Ferrer-Gallego, Raúl; Hernández-Hierro, José Miguel; Brás, Natércia F.; Vale, Nuno; Gomes, Paula; Mateus, Nuno; de Freitas, Victor; Heredia, Francisco J.; Escribano-Bailón, María Teresa. "Interaction between Wine Phenolic Acids and Salivary Proteins by Saturation-Transfer Difference Nuclear Magnetic Resonance Spectroscopy (STD-NMR) and Molecular Dynamics Simulations". Journal of Agricultural and Food Chemistry 65 31 (2017): 6434-6441. http://dx.doi.org/10.1021/acs.jafc.6b05414.
    10.1021/acs.jafc.6b05414
  28. Fernandes, Ana; Brás, Natércia F.; Oliveira, Joana; Mateus, Nuno; de Freitas, Victor. "Impact of a pectic polysaccharide on oenin copigmentation mechanism". Food Chemistry 209 (2016): 17-26. http://dx.doi.org/10.1016/j.foodchem.2016.04.018.
    10.1016/j.foodchem.2016.04.018
  29. Ferrer-Gallego, Raúl; Brás, Natércia F.; García-Estévez, Ignacio; Mateus, Nuno; Rivas-Gonzalo, Julián C.; de Freitas, Victor; Escribano-Bailón, M. Teresa. "Effect of flavonols on wine astringency and their interaction with human saliva". Food Chemistry 209 (2016): 358-364. http://dx.doi.org/10.1016/j.foodchem.2016.04.091.
    10.1016/j.foodchem.2016.04.091
  30. Oliveira, Eduardo Filipe; Santos-Martins, Diogo; Ribeiro, António Meireles; Brás, Natércia Fernandes; Cerqueira, Nuno Sousa; Sousa, Sérgio Filipe; Ramos, Maria João; Fernandes, Pedro Alexandrino. "HMG-CoA Reductase inhibitors: an updated review of patents of novel compounds and formulations (2011-2015)". Expert Opinion on Therapeutic Patents 26 11 (2016): 1257-1272. http://dx.doi.org/10.1080/13543776.2016.1216977.
    10.1080/13543776.2016.1216977
  31. Natércia F. Brás; Pedro Ferreira; Ana R. Calixto; Marcel Jaspars; Wael Houssen; James H. Naismith; Pedro A. Fernandes; Maria J. Ramos. "Inside Cover: The Catalytic Mechanism of the Marine-Derived Macrocyclase PatGmac (Chem. Eur. J. 37/2016)". Chemistry - A European Journal 22 37 (2016): 12946-12946. http://dx.doi.org/10.1002/chem.201603742.
    10.1002/chem.201603742
  32. Natércia F. Brás; Pedro Ferreira; Ana R. Calixto; Marcel Jaspars; Wael Houssen; James H. Naismith; Pedro A. Fernandes; Maria J. Ramos. "The Catalytic Mechanism of the Marine-Derived Macrocyclase PatGmac". Chemistry - A European Journal 22 37 (2016): 13089-13097. http://dx.doi.org/10.1002/chem.201601670.
    10.1002/chem.201601670
  33. Sousa, Sérgio Filipe; Ribeiro, António J. M.; Neves, Rui P. P.; Brás, Natércia F.; Cerqueira, Nuno M. F. S. A.; Fernandes, Pedro A.; Ramos, Maria João. "Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms". Wiley Interdisciplinary Reviews: Computational Molecular Science 7 2 (2016): e1281. http://dx.doi.org/10.1002/wcms.1281.
    10.1002/wcms.1281
  34. Moniz, T.; Coimbra, J. T. S.; Brás, N. F.; Cunha-Silva, L.; Ramos, M. J.; Fernandes, P. A.; de Castro, B.; Rangel, M.. "Synthesis and structural characterization, by spectroscopic and computational methods, of two fluorescent 3-hydroxy-4-pyridinone chelators bearing sulphorhodamine B and naphthalene". RSC Advances 6 5 (2016): 4200-4211. http://dx.doi.org/10.1039/c5ra23217a.
    10.1039/c5ra23217a
  35. Sousa, Rui P.; Fernandes, Pedro A.; Ramos, Maria J.; Bras, Natercia F.; Brás, Natércia F.. "Insights into the reaction mechanism of 3-O-sulfotransferase through QM/MM calculations". Physical Chemistry Chemical Physics 18 16 (2016): 11488-11496. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=CCC&KeyUT=CCC:000374786300091&KeyUID=CCC:000374786300091.
    10.1039/c5cp06224a
  36. Natércia Brás. "Polissacarídeos". Revista de Ciência Elementar 3 4 (2015): https://doi.org/10.24927/rce2015.231.
    10.24927/rce2015.231
  37. Cerqueira, Nuno M.F.S.A.; Gesto, Diana; Oliveira, Eduardo F.; Santos-Martins, Diogo; Brás, Natércia F.; Sousa, Sérgio F.; Fernandes, Pedro A.; Ramos, Maria J.. "Receptor-based virtual screening protocol for drug discovery". Archives of Biochemistry and Biophysics 582 (2015): 56-67. http://dx.doi.org/10.1016/j.abb.2015.05.011.
    10.1016/j.abb.2015.05.011
  38. Pinto, Gaspar P.; Brás, Natércia F.; Perez, Marta A.S.; Fernandes, Pedro A.; Russo, Nino; Ramos, Maria J.; Toscano, Marirosa. "Establishing the Catalytic Mechanism of Human Pancreatic a-Amylase with QM/MM Methods". Journal of Chemical Theory and Computation 11 6 (2015): 2508-2516. http://dx.doi.org/10.1021/acs.jctc.5b00222.
    10.1021/acs.jctc.5b00222
  39. Ferrer-Gallego, R.; Quijada-Morin, N.; Bras, N. F.; Gomes, P.; de Freitas, V.; Rivas-Gonzalo, J. C.; Escribano-Bailon, M. T.. "Characterization of Sensory Properties of Flavanols--A Molecular Dynamic Approach". Chemical Senses 40 6 (2015): 381-390. http://dx.doi.org/10.1093/chemse/bjv018.
    10.1093/chemse/bjv018
  40. Oliveira, Hélder; Fernandes, Iva; Brás, Natércia F.; Faria, Ana; De Freitas, Victor; Calhau, Conceição; Mateus, Nuno. "Experimental and Theoretical Data on the Mechanism by Which Red Wine Anthocyanins Are Transported through a Human MKN-28 Gastric Cell Model". Journal of Agricultural and Food Chemistry 63 35 (2015): 7685-7692. http://dx.doi.org/10.1021/acs.jafc.5b00412.
    10.1021/acs.jafc.5b00412
  41. Natércia Brás. "Monossacarídeos". Revista de Ciência Elementar 3 1 (2015): https://doi.org/10.24927/rce2015.081.
    10.24927/rce2015.081
  42. Natércia Brás. "Oligossacarídeos". Revista de Ciência Elementar 3 1 (2015): https://doi.org/10.24927/rce2015.080.
    10.24927/rce2015.080
  43. Fernandes, Ana; Brás, Natércia F.; Mateus, Nuno; Freitas, Victor de. "A study of anthocyanin self-association by NMR spectroscopy". New Journal of Chemistry 39 4 (2015): 2602-2611. http://dx.doi.org/10.1039/c4nj02339k.
    10.1039/c4nj02339k
  44. Fernandes, Ana; Bras, Natercia F.; Mateus, Nuno; de Freitas, Victor; Brás, Natércia F.. "Understanding the Molecular Mechanism of Anthocyanin Binding to Pectin (vol 30, pg 8516, 2014)". Langmuir 31 5 (2015): 1866-1866. http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000349575200032&KeyUID=WOS:000349575200032.
    10.1021/la504506j
  45. Coimbra, João T. S.; Moniz, Tânia; Brás, Natércia F.; Ivanova, Galya; Fernandes, Pedro A.; Ramos, Maria J.; Rangel, Maria. "Relevant Interactions of Antimicrobial Iron Chelators and Membrane Models Revealed by Nuclear Magnetic Resonance and Molecular Dynamics Simulations". The Journal of Physical Chemistry B 118 50 (2014): 14590-14601. http://dx.doi.org/10.1021/jp509491p.
    10.1021/jp509491p
  46. Cerqueira, Nuno M. F. S. A.; Coelho, Catarina; Brás, Natércia F.; Fernandes, Pedro A.; Garattini, Enrico; Terao, Mineko; Romão, Maria João; Ramos, Maria João. "Insights into the structural determinants of substrate specificity and activity in mouse aldehyde oxidases". JBIC Journal of Biological Inorganic Chemistry 20 2 (2014): 209-217. http://dx.doi.org/10.1007/s00775-014-1198-2.
    10.1007/s00775-014-1198-2
  47. Calixto, Ana R.; Brás, Natércia F.; Fernandes, Pedro A.; Ramos, Maria J.. "Reaction Mechanism of Human Renin Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations". ACS Catalysis 4 11 (2014): 3869-3876. http://dx.doi.org/10.1021/cs500497f.
    10.1021/cs500497f
  48. Oliveira, Joana; Brás, Natércia F.; da Silva, Mara Alhinho; Mateus, Nuno; Parola, A. Jorge; de Freitas, Victor. "Grape anthocyanin oligomerization: A putative mechanism for red color stabilization?". Phytochemistry 105 (2014): 178-185. http://dx.doi.org/10.1016/j.phytochem.2014.05.006.
    10.1016/j.phytochem.2014.05.006
  49. Sousa, Sérgio F.; Cerqueira, Nuno M. F. S. A.; Brás, Natércia F.; Fernandes, Pedro A.; Ramos, Maria J.. "Enzymatic “tricks”: Carboxylate shift and sulfur shift". International Journal of Quantum Chemistry 114 19 (2014): 1253-1256. http://dx.doi.org/10.1002/qua.24689.
    10.1002/qua.24689
  50. Brás, Natércia F.; Fernandes, Pedro A.; Ramos, Maria J.. "Discovery of New Sites for Drug Binding to the Hypertension-Related Renin-Angiotensinogen Complex". Chemical Biology & Drug Design 83 4 (2014): 427-439. http://dx.doi.org/10.1111/cbdd.12258.
    10.1111/cbdd.12258
  51. Fernandes, Ana; Ivanova, Galya; Brás, Natércia F.; Mateus, Nuno; Ramos, Maria J.; Rangel, Maria; de Freitas, Victor. "Structural characterization of inclusion complexes between cyanidin-3-O-glucoside and ß-cyclodextrin". Carbohydrate Polymers 102 (2014): 269-277. http://dx.doi.org/10.1016/j.carbpol.2013.11.037.
    10.1016/j.carbpol.2013.11.037
  52. Bras, Natercia F.; Fernandes, Pedro A.; Ramos, Maria J.. "QM/MM Study and MD Simulations on the Hypertension Regulator Angiotensin-Converting Enzyme". Acs Catalysis 4 8 (2014): 2587-2597.
    10.1021/cs500093h
  53. Silva, Andre M. N.; Sousa, Paulo R. H.; Coimbra, Joao T. S.; Bras, Natercia F.; Vitorino, Rui; Fernandes, Pedro A.; Ramos, Maria J.; Rangel, Maria; Domingues, Pedro. "The glycation site specificity of human serum transferrin is a determinant for transferrin's functional impairment under elevated glycaemic conditions". Biochemical Journal 461 (2014): 33-42.
    10.1042/BJ20140133
  54. Azevedo, Joana; Oliveira, Joana; Cruz, Luis; Teixeira, Natercia; Bras, Natercia F.; De Freitas, Victor; Mateus, Nuno. "Antioxidant Features of Red Wine Pyranoanthocyanins: Experimental and Theoretical Approaches". Journal of Agricultural and Food Chemistry 62 29 (2014): 7002-7009.
    10.1021/jf404735j
  55. Bras, Natercia F.; Ribeiro, Antonio J. M.; Oliveira, Marina; Paixao, Nathalia M.; Tamames, Juan A.; Fernandes, Pedro A.; Ramos, Maria J.. "Analyses of cobalt-ligand and potassium-ligand bond lengths in metalloproteins: trends and patterns". Journal of Molecular Modeling 20 6 (2014):
    10.1007/s00894-014-2271-z
  56. Bras, Natercia F.; Cerqueira, Nuno M. F. S. A.; Ramos, Maria J.; Fernandes, Pedro A.. "Glycosidase inhibitors: a patent review (2008-2013)". Expert Opinion on Therapeutic Patents 24 8 (2014): 857-874.
    10.1517/13543776.2014.916280
  57. Sousa, Andre; Araujo, Paula; Cruz, Luis; Bras, Natercia F.; Mateus, Nuno; De Freitas, Victor. "Evidence for Copigmentation Interactions between Deoxyanthocyanidin Derivatives (Oaklins) and Common Copigments in Wine Model Solutions". Journal of Agricultural and Food Chemistry 62 29 (2014): 6995-7001.
    10.1021/jf404640m
  58. Moorthy, N. S. Hari Narayana; Brás, Natércia F.; Ramos, Maria J.; Fernandes, Pedro A.. "Binding mode prediction and identification of new lead compounds from natural products as renin and angiotensin converting enzyme inhibitors". RSC Adv. 4 38 (2014): 19550-19568. http://dx.doi.org/10.1039/c4ra00856a.
    10.1039/c4ra00856a
  59. Brás, Natércia F.; Fernandes, Pedro A.; Ramos, Maria J.. "Molecular dynamics studies on both bound and unbound renin protease". Journal of Biomolecular Structure and Dynamics 32 3 (2013): 351-363. http://dx.doi.org/10.1080/07391102.2013.768553.
    10.1080/07391102.2013.768553
  60. Mahro, Martin; Bras, Natercia F.; Cerqueira, Nuno M. F. S. A.; Teutloff, Christian; Coelho, Catarina; Romao, Maria Joao; Leimkuehler, Silke. "Identification of Crucial Amino Acids in Mouse Aldehyde Oxidase 3 That Determine Substrate Specificity". Plos One 8 12 (2013):
    10.1371/journal.pone.0082285
  61. Teixeira, Natercia; Cruz, Luis; Bras, Natercia F.; Mateus, Nuno; Ramos, Maria Joao; de Freitas, Victor. "Structural Features of Copigmentation of Oenin with Different Polyphenol Copigments". Journal of Agricultural and Food Chemistry 61 28 (2013): 6942-6948.
    10.1021/jf401174b
  62. Silva, P.J.; Perez, M.A.S.; Brás, N.F.; Fernandes, P.A.; Ramos, M.J.. "Erratum to: Improving the study of proton transfers between amino acid side chains in solution: Choosing appropriate DFT functionals and avoiding hidden pitfalls (Theor Chem Acc, (2012) 131, 117, 10.1007/s00214-012-1179-x)". Theoretical Chemistry Accounts 132 2 (2013): http://www.scopus.com/inward/record.url?eid=2-s2.0-84875366125&partnerID=MN8TOARS.
    10.1007/s00214-012-1307-7
  63. Oliveira, Joana; da Silva, Mara Alhinho; Jorge Parola, A.; Mateus, Nuno; Bras, Natercia F.; Ramos, Maria Joao; de Freitas, Victor. "Structural characterization of a A-type linked trimeric anthocyanin derived pigment occurring in a young Port wine". Food Chemistry 141 3 (2013): 1987-1996.
    10.1016/j.foodchem.2013.04.091
  64. Nave, Frederico; Bras, Natercia F.; Cruz, Luis; Teixeira, Natercia; Mateus, Nuno; Ramos, Maria J.; Di Meo, Florent; et al. "Influence of a Flavan-3-ol Substituent on the Affinity of Anthocyanins (Pigments) toward Vinylcatechin Dimers and Proanthocyanidins (Copigments)". Journal of Physical Chemistry B 116 48 (2012): 14089-14099.
    10.1021/jp307782y
  65. Silva, Pedro J.; Perez, Marta A. S.; Bras, Natercia F.; Fernandes, Pedro A.; Ramos, M. J.. "Improving the study of proton transfers between amino acid side chains in solution: choosing appropriate DFT functionals and avoiding hidden pitfalls". Theoretical Chemistry Accounts 131 3 (2012):
    10.1007/s00214-012-1179-x
  66. Moorthy, N. S. H. N.; Bras, Natercia F.; Ramos, Maria J.; Fernandes, Pedro A.. "Virtual screening and QSAR study of some pyrrolidine derivatives as alpha-mannosidase inhibitors for binding feature analysis". Bioorganic & Medicinal Chemistry 20 24 (2012): 6945-6959.
    10.1016/j.bmc.2012.10.011
  67. Bras, Natercia F.; Ramos, Maria J.; Fernandes, Pedro A.. "The catalytic mechanism of mouse renin studied with QM/MM calculations". Physical Chemistry Chemical Physics 14 36 (2012): 12605-12613.
    10.1039/c2cp41422h
  68. Brás, Natércia F.; Cruz, Luís; Fernandes, Pedro A.; De Freitas, Victor; Ramos, Maria João. "Conformational study of two diasteroisomers of vinylcatechin dimers in a methanol solution". International Journal of Quantum Chemistry 111 7-8 (2011): 1498-1510. http://dx.doi.org/10.1002/qua.22631.
    10.1002/qua.22631
  69. Oliveira, Joana; Petrov, Vesselin; Parola, A. Jorge; Pina, Fernando; Azevedo, Joana; Teixeira, Natercia; Bras, Natercia F.; et al. "Chemical Behavior of Methylpyranomalvidin-3-O-glucoside in Aqueous Solution Studied by NMR and UV-Visible Spectroscopy". Journal of Physical Chemistry B 115 6 (2011): 1538-1545.
    10.1021/jp110593c
  70. Bras, Natercia F.; Perez, Marta A. S.; Fernandes, Pedro A.; Silva, Pedro J.; Ramos, Maria J.. "Accuracy of Density Functionals in the Prediction of Electronic Proton Affinities of Amino Acid Side Chains". Journal of Chemical Theory and Computation 7 12 (2011): 3898-3908.
    10.1021/ct200309v
  71. Brás, Natércia F.; Ramos, Maria J.; Fernandes, Pedro A.. "DFT studies on the ß-glycosidase catalytic mechanism: The deglycosylation step". Journal of Molecular Structure: THEOCHEM 946 1-3 (2010): 125-133. http://dx.doi.org/10.1016/j.theochem.2009.08.039.
    10.1016/j.theochem.2009.08.039
  72. Brás, Natércia F.; Fernandes, Pedro A.; Ramos, Maria J.. "QM/MM Studies on the ß-Galactosidase Catalytic Mechanism: Hydrolysis and Transglycosylation Reactions". Journal of Chemical Theory and Computation 6 2 (2010): 421-433. http://dx.doi.org/10.1021/ct900530f.
    10.1021/ct900530f
  73. Bras, Natercia F.; Goncalves, Rui; Mateus, Nuno; Fernandes, Pedro A.; Ramos, Maria Joao; Do Freitas, Victor. "Inhibition of Pancreatic Elastase by Polyphenolic Compounds". Journal of Agricultural and Food Chemistry 58 19 (2010): 10668-10676.
    10.1021/jf1017934
  74. Cruz, Luis; Bras, Natercia F.; Teixeira, Natercia; Mateus, Nuno; Ramos, Maria Joao; Dangles, Olivier; De Freitas, Victor. "Vinylcatechin Dimers Are Much Better Copigments for Anthocyanins than Catechin Dimer Procyanidin B3". Journal of Agricultural and Food Chemistry 58 5 (2010): 3159-3166.
    10.1021/jf9037419
  75. Bras, Natercia F.; Goncalves, Rui; Fernandes, Pedro A.; Mateus, Nuno; Ramos, Maria Joao; de Freitas, Victor. "Understanding the Binding of Procyanidins to Pancreatic Elastase by Experimental and Computational Methods". Biochemistry 49 25 (2010): 5097-5108.
    10.1021/bi100410q
  76. Cerqueira, N. M. F. S. A.; Bras, N. F.; Fernandes, P. A.; Ramos, M. J.. "MADAMM: A multistaged docking with an automated molecular modeling protocol". Proteins-Structure Function and Bioinformatics 74 1 (2009): 192-206.
    10.1002/prot.22146
  77. Bras, Natercia F.; Fernandes, Pedro A.; Ramos, Maria J.. "Docking and molecular dynamics studies on the stereoselectivity in the enzymatic synthesis of carbohydrates". Theoretical Chemistry Accounts 122 5-6 (2009): 283-296.
    10.1007/s00214-009-0507-2
  78. Cruz, Luis; Bras, Natercia F.; Teixeira, Natercia; Fernandes, Ana; Mateus, Nuno; Ramos, Maria Joao; Rodriguez-Borges, Jose; de Freitas, Victor. "Synthesis and Structural Characterization of Two Diasteroisomers of Vinylcatechin Dimers". Journal of Agricultural and Food Chemistry 57 21 (2009): 10341-10348.
    10.1021/jf901608n
  79. Viegas, Aldino; Bras, Natercia F.; Cerqueira, Nuno M. F. S. A.; Fernandes, Pedro Alexandrino; Prates, Jose A. M.; Fontes, Carlos M. G. A.; Bruix, Marta; et al. "Molecular determinants of ligand specificity in family 11 carbohydrate binding modules - an NMR, X-ray crystallography and computational chemistry approach". Febs Journal 275 10 (2008): 2524-2535.
    10.1111/j.1742-4658.2008.06401.x
  80. Bras, Natercia F.; Moura-Tamames, Sara A.; Fernandes, Pedro A.; Ramos, Maria J.. "Mechanistic Studies on the Formation of Glycosidase-Substrate and Glycosidase-Inhibitor Covalent Intermediates". Journal of Computational Chemistry 29 15 (2008): 2565-2574.
    10.1002/jcc.21013
  81. Bras, N. F.; Cerqueira, N. M. F. S. A.; Fernandes, P. A.; Ramos, M. J.. "Carbohydrate-binding modules from family 11: Understanding the binding mode of polysaccharides". International Journal of Quantum Chemistry 108 11 (2008): 2030-2040.
    10.1002/qua.21755
  82. Gupta, Sanjay; Rodrigues, Ligia M.; Esteves, Ana P.; Oliveira-Campos, Ana M. F.; Jose Nascimento, M. Sao; Nazareth, N.; Cidade, Honorina; et al. "Synthesis of N-aryl-5-amino-4-cyanopyrazole derivatives as potent xanthine oxidase inhibitors". European Journal of Medicinal Chemistry 43 4 (2008): 771-780.
    10.1016/j.ejmech.2007.06.002
Thesis / Dissertation
  1. Bras, Natercia. "Optimizing the enzymatic synthesis of oligosaccharides". PhD, 2011.
  2. Bras, Natercia. "Electrical activity of beta-pancreatic cell: the role of HCN channels". Degree, 2005.
Activities

Oral presentation

Presentation title Event name
Host (Event location)
2018/02 QM/MM Approaches to Enzyme Reaction Mechanisms for Diabetes Therapeutics Physical Chemistry Seminar at University of Arizona, Tucson – US
University of Arizona, Tucson – US (Tucson, United States)
2016/02 In silico Drug Design Studies REQUIMTE meeting
(Fátima, Portugal)
2014/04 Computational studies on the catalytic mechanism of human Heparan Sulfate 3-O-sulfotransferase in light of the Herpes Simplex Virus type 1 infection 4th Portuguese Young Chemists Meeting
Universidade de Coimbra - Portugal (Coimbra, Portugal)
2014/03 Computational biochemistry studies on hypertension regulators Encontro Nacional Estudantes de Química
Universidade da Covilhã - Portugal (Covilhã, Portugal)
2012/12 Computational studies on the hypertension regulator Renin XXXVIII Congress of Theoretical Chemists of Latin Expression
(Natal, Brazil)
2012/05 Computational studies on the aspartic protease Renin 3rd Portuguese Young Chemists Meeting
University of Porto (Porto, Portugal)
2012/05 Tryptophan – A small piece in the proteomic puzzle COST – CODECS: Convergent Distributed Environment for Computational Spectroscopy
Chemistry and Biochemistry Department, Faculty of Sciences, University of Porto (Porto, Portugal)
2010/11 Tyrosine Hydroxylation reactions Chemistry Seminar
Fukui Institute for Fundamental Chemistry, Kyoto University (Kyoto, Japan)
2010/10 Optimizing the enzymatic synthesis of oligosaccharides Chemistry Seminar at University of Porto - FCUP-DQB
Chemistry and Biochemistry Department, Faculty of Sciences, University of Porto (Porto, Portugal)
2010/02 Computational studies on ß-Galactosidase Catalytic Mechanisms: Hydrolysis and Transglycosilation 3rd Meeting of Young Researchers of U. Porto (IJUP 2010)
University of Porto (Porto, Portugal)
2009/11 Do Polyphenols bind and inhibit the pancreatic Elastase? Understanding the binding Chemistry Seminar
Chemistry and Biochemistry Department, Faculty of Sciences, University of Porto (Porto, Portugal)
2008/04 DFT Studies on the ß-Galactosidase catalytic mechanism Chemistry Seminar
Chemistry and Biochemistry Department, Faculty of Sciences, University of Porto (Porto, Portugal)
2007/04 Enzymatic synthesis and hydrolysis of oligosaccharides Chemistry Seminar
Chemistry and Biochemistry Department, Faculty of Sciences, University of Porto (Porto, Portugal)
2006/04 Family 11 Carbohydrate Binding Module Chemistry Seminar
Chemistry and Biochemistry Department, Faculty of Sciences, University of Porto (Porto, Portugal)

Supervision

Thesis Title
Role 		Degree Subject (Type)
Institution / Organization
2015 - 2016 Benchmarking of Density Functionals for the Electron Affinity of the Fe(III)/Fe(II) Redox Pair
Co-supervisor
 Master degree in Chemistry (Master)
Universidade do Porto Faculdade de Ciências, Portugal
2014 - 2016 Enzymatic mechanisms of metalloenzymes
Co-supervisor
Universidade do Porto Faculdade de Ciências, Portugal
2014 - 2015 Computational Studies on Heparan Sulfate Sulfotransferases on the Context of the Herpes Simplex Virus Type I Infection
Supervisor
 Master degree in Biochemistry (Master)
Universidade do Porto Faculdade de Ciências, Portugal
2014 - 2015 Computational Chemistry Studies in Drug Development
Co-supervisor
 Master degree in Biochemistry (Master)
Universidade do Porto Faculdade de Ciências, Portugal
2014 - 2015 Bioavailability of anthocyanins in table wine
Co-supervisor
 Master degree in Biochemistry (Master)
Universidade do Porto Faculdade de Ciências, Portugal
2013 - 2014 Uncovering the catalytic mechanism of Sulfotransferases in light of the Herpes Simplex Virus type 1 infection
Supervisor
 Trainee degree in Biochemistry (Degree)
Universidade do Porto Faculdade de Ciências, Portugal
2013 - 2014 New Drugs against Hypertension
Supervisor
 Master degree in Biochemistry (Master)
Universidade do Porto Faculdade de Ciências, Portugal

Event organisation

Event name
Type of event (Role) 		Institution / Organization
2012 - 2012 International Conference COST – CODECS: Convergent Distributed Environment for Computational Spectroscopy (2012 - 2012)
Congress (Member of the Organising Committee)
 Universidade do Porto Faculdade de Ciências, Portugal
2011 - 2011 International Congress “5th Theoretical Biophysics International Symposium (2011 - 2011)
Congress (Member of the Organising Committee)
 Universidade do Porto Faculdade de Ciências, Portugal
2010/07/01 - 2010/07/31 Intensive Course “European Master of Theoretical Chemistry and Computational Modelling (2010/07/01 - 2010/07/31)
Workshop (Member of the Organising Committee)
 Universidade do Porto Faculdade de Ciências, Portugal
2010 - 2010 3rd Edition of the Exposition “Magnificent Molecules – Experiencing Art in Science (2010 - 2010)
Exhibition (Member of the Organising Committee)
 Universidade do Porto Faculdade de Ciências, Portugal
2009 - 2009 1st Edition of the Exposition “Magnificent Molecules – Experiencing Art in Science (2009 - 2009)
Exhibition (Member of the Organising Committee)
 Universidade do Porto Faculdade de Ciências, Portugal

Event participation

Activity description
Type of event 		Event name
Institution / Organization
2014/07/09 - 2014/07/11 Biochemical Assays for Screening Workshop, European ScreeningPort GmbH, Hamburg, Germany
Workshop
 Biochemical Assays for Screening Workshop
European ScreeningPort GmbH, Germany
2014/06 - 2014/06 Binding free energy and kinetics: computation meets experiments - Cecam Workshop, Genoa – Italy
Workshop
 Binding free energy and kinetics: computation meets experiments
Università degli Studi di Genova Dipartimento di Chimica e Chimica Industriale, Italy
2014/05/19 - 2014/05/20 Research Commercialisation—from Ideas to IPO, Event promotes partnerships between academia and industry as a force for economic growth, London, UK
Conference
 New conference: Research Commercialisation—from Ideas to IPO
Elsevier Ltd, United Kingdom
2013/08 - 2013/08 CoDECS: Convergent Distributed Environment for Computational Spectroscopy - Summer School, Geneve – Switzerland
Workshop
 CoDECS: Convergent Distributed Environment for Computational Spectroscopy
Universite de Geneve, Switzerland
2009/09/01 - 2009/09/30 Intensive Course “European Master of Theoretical Chemistry and Computational Modelling
Workshop
 Intensive Course “European Master of Theoretical Chemistry and Computational Modelling
Université Paul Sabatier Toulouse III Département Chimie, France
2006 - 2006 Short Course of Management and Innovation, University of Porto, Rede Ibérica de Centros de Apoio à Inovação e RTI Internacional. Rede Ibérica de Centros de Apoio à Inovação e RTI Internacional
Universidade do Porto, Portugal

Course / Discipline taught

Academic session Degree Subject (Type) Institution / Organization
2011 - 2011 Teaching Collaborator in the “Computational Biochemistry” (Bioquímica Computacional) classes of the Biochemistry Master degree at the DQB - Faculty of Sciences, University of Porto.
2010 - 2010 Teaching Collaborator in the “Chemistry and Drug Design” (Química Aplicada ao Desenho de Fármacos) classes of the Biochemistry degree at the DQB - Faculty of Sciences, University of Porto.
2009 - 2009 Teaching Collaborator in the “Chemistry and Drug Design” Química Aplicada ao Desenho de Fármacos) classes of the Biochemistry degree at the DQB - Faculty of Sciences, University of Porto.
2009 - 2009 Teaching Collaborator in the “Computational and Biological Chemistry” (Química Biológica e Computacional) classes of the Chemistry degree at the DQB - Faculty of Sciences, University of Porto.
2008 - 2008 Teaching, at Junior University in the computational project entitled “Molecular Modeling in Cell Anemia”, DQB - Faculty of Sciences, University of Porto.
2008 - 2008 Teaching in FOCO Chemistry Computational course entitled “Using the Computer in Chemistry Teaching”, DQB - Faculty of Sciences, University of Porto.
2008 - 2008 Teaching collaborator in the “Bioinformatics” (Bioinformática) classes of the Biochemistry Master degree at the DQB - Faculty of Sciences, University of Porto.

Journal scientific committee

Journal title (ISSN) Publisher
2019 - Current Molecules (1420-3049) MDPI AG
2018 - Current Computational and Structural Biotechnology Journal (2001-0370) Elsevier
2017 - Current Reaction Kinetics Mechanisms and Catalysis (1878-5204) Springer-Verlag
2016 - Current Biochemistry
2015 - Current Journal of Chemical Information and Modelling
2015 - Current European Journal of Medicinal Chemistry (0223-5234) Elsevier
2014 - Current Theoretical Chemistry Accounts (1432-2234) Springer-Verlag
2014 - Current Chemical Science (2041-6539) The Royal Society of Chemistry
2014 - Current The Journal of Physical Chemistry B (1520-5207) American Chemical Society
2014 - Current Journal of Molecular Structure (0022-2860) Elsevier
2013 - Current Journal of Molecular Graphics and Modelling
2012 - Current Mini-Reviews in Organic Chemistry (1570-193X) Bentham Science
2012 - Current Interdisciplinary Sciences Computational Life Sciences (1867-1462) Springer-Verlag
2012 - Current Physical Chemistry Chemical Physics (1463-9084) The Royal Society of Chemistry
Distinctions

Award

2017 Mejores trabajos de investigación 2017 - Publicación científica del mes de marzo - doi: 10.1021/acs.jafc.6b05414
University of Sevilla (Spain), Spain
2012 Scientific Prize Ragai Ibrahim
XXVIth International Conference of Polyphenols organization, Italy