N. Brás

发表

Determining the glycation site specificity of human holo-transferrin.

Natércia F. Brás, João T. S. Coimbra, André M. N. Silva, 2018, Journal of inorganic biochemistry.

P. Fernandes, M. Ramos, N. M. Cerqueira, 2012 .

DFT studies on the β-glycosidase catalytic mechanism: The deglycosylation step

Natércia F. Brás, P. Fernandes, M. Ramos, 2010 .

Virtual screening and QSAR study of some pyrrolidine derivatives as α-mannosidase inhibitors for binding feature analysis.

Natércia F. Brás, Pedro A Fernandes, N S H N Moorthy, 2012, Bioorganic & medicinal chemistry.

Enzymatic “tricks”: Carboxylate shift and sulfur shift

Natércia F. Brás, P. Fernandes, M. Ramos, 2014 .

Discovery of New Sites for Drug Binding to the Hypertension‐Related Renin–Angiotensinogen Complex

Natércia F. Brás, P. Fernandes, M. Ramos, 2014, Chemical biology & drug design.

The glycation site specificity of human serum transferrin is a determinant for transferrin's functional impairment under elevated glycaemic conditions.

João T. S. Coimbra, P. Fernandes, M. Ramos, 2014, The Biochemical journal.

Study of human salivary proline-rich proteins interaction with food tannins.

Natércia F. Brás, V. de Freitas, N. Mateus, 2018, Food chemistry.

In vitro gastrointestinal absorption of red wine anthocyanins - Impact of structural complexity and phase II metabolization.

Natércia F. Brás, Hélder Oliveira, V. de Freitas, 2020, Food chemistry.

Relevant interactions of antimicrobial iron chelators and membrane models revealed by nuclear magnetic resonance and molecular dynamics simulations.

P. Fernandes, M. Ramos, J. Coimbra, 2014, The journal of physical chemistry. B.

Antioxidant features of red wine pyranoanthocyanins: experimental and theoretical approaches.

Natércia F. Brás, V. de Freitas, N. Mateus, 2014, Journal of agricultural and food chemistry.

Structural characterization of a A-type linked trimeric anthocyanin derived pigment occurring in a young Port wine.

Natércia F. Brás, M. Ramos, A. J. Parola, 2013, Food chemistry.

Structural characterization of inclusion complexes between cyanidin-3-O-glucoside and β-cyclodextrin.

Natércia F. Brás, M. Ramos, V. de Freitas, 2014, Carbohydrate polymers.

QM/MM Study and MD Simulations on the Hypertension Regulator Angiotensin-Converting Enzyme

Natércia F. Brás, P. Fernandes, M. Ramos, 2014 .

Cell wall mannoproteins from yeast affect salivary protein-flavanol interactions through different molecular mechanisms.

Natércia F. Brás, M. Escribano-Bailón, N. Brás, 2020, Journal of agricultural and food chemistry.

Identification of Crucial Amino Acids in Mouse Aldehyde Oxidase 3 That Determine Substrate Specificity

Natércia F. Brás, M. Romão, N. M. Cerqueira, 2013, PloS one.

The peculiarity of Malvidin 3O-( 6-Op-coumaroyl ) glucoside aggregation . Intra and intermolecular interactions

N. Basílio, F. Pina, N. Teixeira, 2021 .

The peculiarity of malvidin 3-O-(6-O-p-coumaroyl) glucoside aggregation. Intra and intermolecular interactions

N. Basílio, F. Pina, V. de Freitas, 2020 .

Experimental and Theoretical Data on the Mechanism by Which Red Wine Anthocyanins Are Transported through a Human MKN-28 Gastric Cell Model.

Natércia F. Brás, C. Calhau, Hélder Oliveira, 2015, Journal of agricultural and food chemistry.

GLUT1 and GLUT3 involvement in anthocyanin gastric transport- Nanobased targeted approach

Natércia F. Brás, A. R. Fernandes, P. Baptista, 2019, Scientific Reports.

Synthesis and structural characterization, by spectroscopic and computational methods, of two fluorescent 3-hydroxy-4-pyridinone chelators bearing sulphorhodamine B and naphthalene

Natércia F. Brás, João T. S. Coimbra, P. Fernandes, 2016 .

Insights into the structural determinants of substrate specificity and activity in mouse aldehyde oxidases

Natércia F. Brás, M. Romão, P. Fernandes, 2014, JBIC Journal of Biological Inorganic Chemistry.

Understanding the molecular mechanism of anthocyanin binding to pectin.

V. de Freitas, N. Mateus, N. Brás, 2014, Langmuir : the ACS journal of surfaces and colloids.

Binding mode prediction and identification of new lead compounds from natural products as renin and angiotensin converting enzyme inhibitors

P. Fernandes, M. Ramos, N. Moorthy, 2014 .

Evidence for copigmentation interactions between deoxyanthocyanidin derivatives (oaklins) and common copigments in wine model solutions.

V. de Freitas, N. Mateus, N. Brás, 2014, Journal of agricultural and food chemistry.

In silico guided designing of optimized benzochalcones derivatives as potent CYP1B1 inhibitors: An integrated in vitro and ONIOM study.

Natércia F. Brás, M. Kumar, O. Silakari, 2022, Journal of molecular graphics & modelling.

Glycosidase inhibitors: a patent review (2008 – 2013)

P. Fernandes, M. Ramos, N. M. Cerqueira, 2014, Expert opinion on therapeutic patents.

A 1000-year-old mystery solved: Unlocking the molecular structure for the medieval blue from Chrozophora tinctoria, also known as folium

V. de Freitas, N. Teixeira, N. Brás, 2020, Science Advances.

Synthesis of N-aryl-5-amino-4-cyanopyrazole derivatives as potent xanthine oxidase inhibitors.

Natércia F. Brás, Eduarda Fernandes, E. Fernandes, 2008, European journal of medicinal chemistry.

Effect of flavonols on wine astringency and their interaction with human saliva.

Natércia F. Brás, R. Ferrer-Gallego, J. Rivas-Gonzalo, 2016, Food chemistry.

C. Ribeiro, Hélder Oliveira, V. de Freitas, 2021, Antioxidants.

Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms

Natércia F. Brás, António J. M. Ribeiro, P. Fernandes, 2017 .

Grape anthocyanin oligomerization: a putative mechanism for red color stabilization?

A. J. Parola, V. de Freitas, N. Mateus, 2014, Phytochemistry.

Combined in silico and in vitro studies to identify novel antidiabetic flavonoids targeting glycogen phosphorylase.

M. Ramos, S. Sousa, R. P. Neves, 2020, Bioorganic chemistry.

Human Bitter Taste Receptors Are Activated by Different Classes of Polyphenols.

Natércia F. Brás, M. Behrens, W. Meyerhof, 2018, Journal of agricultural and food chemistry.

QM/MM Studies on the β-Galactosidase Catalytic Mechanism: Hydrolysis and Transglycosylation Reactions.

Natércia F. Brás, Pedro A Fernandes, Maria J Ramos, 2010, Journal of chemical theory and computation.

Impact of a pectic polysaccharide on oenin copigmentation mechanism.

Natércia F. Brás, V. de Freitas, N. Mateus, 2016, Food chemistry.

The Role of Anthocyanins, Deoxyanthocyanins and Pyranoanthocyanins on the Modulation of Tyrosinase Activity: An In Vitro and In Silico Approach

J. Moreira, Hélder Oliveira, V. de Freitas, 2021, International journal of molecular sciences.

Chemical behavior of methylpyranomalvidin-3-O-glucoside in aqueous solution studied by NMR and UV-visible spectroscopy.

P. Fernandes, M. Ramos, A. J. Parola, 2011, Journal of Physical Chemistry B.

Synthesis and structural characterization of two diasteroisomers of vinylcatechin dimers.

M. Ramos, V. de Freitas, N. Mateus, 2009, Journal of agricultural and food chemistry.

A computational study on the redox properties and binding affinities of iron complexes of hydroxypyridinones

P. Fernandes, M. Ramos, J. Coimbra, 2019, Journal of Molecular Modeling.

Structural features of copigmentation of oenin with different polyphenol copigments.

M. Ramos, V. de Freitas, N. Mateus, 2013, Journal of agricultural and food chemistry.

Conformational study of two diasteroisomers of vinylcatechin dimers in a methanol solution

P. Fernandes, M. Ramos, V. Freitas, 2011 .

Vinylcatechin dimers are much better copigments for anthocyanins than catechin dimer procyanidin b3.

Maria João Ramos, Natércia F. Brás, Olivier Dangles, 2010, Journal of agricultural and food chemistry.

Intermolecular Copigmentation Between Delphinidin 3-O-Glucoside and Chlorogenic Acid: Taking into Account the Existence of Neutral and Negatively Charged Forms of the Copigment.

N. Basílio, F. Pina, N. Brás, 2022, Journal of agricultural and food chemistry.

Influence of the structural features of amino-based pyranoanthocyanins on their acid-base equilibria in aqueous solutions

Natércia F. Brás, F. Pina, N. Mateus, 2017 .

Mechanistic studies on the formation of glycosidase‐substrate and glycosidase‐inhibitor covalent intermediates

Pedro Alexandrino Fernandes, Maria João Ramos, Natércia F. Brás, 2008, J. Comput. Chem..

Mechanistic Pathway on Human α-Glucosidase Maltase-Glucoamylase Unveiled by QM/MM Calculations.

P. Fernandes, M. Ramos, Diogo Santos-Martins, 2018, The journal of physical chemistry. B.

Establishing the catalytic mechanism of human pancreatic α-amylase with QM/MM methods.

Natércia F. Brás, Marta A. S. Perez, N. Russo, 2015, Journal of chemical theory and computation.

Inhibition of pancreatic elastase by polyphenolic compounds.

Maria João Ramos, Natércia F. Brás, Pedro A Fernandes, 2010, Journal of agricultural and food chemistry.

Binding Mode Prediction and Identification of New Lead Compounds from Natural Products as 3-OST Enzyme Inhibitors

P. Fernandes, M. Ramos, N. Moorthy, 2020 .

HMG-CoA Reductase inhibitors: an updated review of patents of novel compounds and formulations (2011-2015)

Natércia F. Brás, António J. M. Ribeiro, P. Fernandes, 2016, Expert opinion on therapeutic patents.

Membrane partition of bis-(3-hydroxy-4-pyridinonato) zinc(ii) complexes revealed by molecular dynamics simulations

P. Fernandes, M. Ramos, J. Coimbra, 2018, RSC advances.

Receptor-based virtual screening protocol for drug discovery.

Diogo Santos-Martins, Nuno M. F. S. A. Cerqueira, Diana Gesto, 2015, Archives of biochemistry and biophysics.

Protein Ligand DockingDocking in Drug DiscoveryDrug Discovery

Nuno M. F. S. A. Cerqueira, Natércia F. Brás, Sérgio F. Sousa, 2014 .

Insights into the reaction mechanism of 3-O-sulfotransferase through QM/MM calculations.

P. Fernandes, M. Ramos, N. Brás, 2016, Physical chemistry chemical physics : PCCP.

Accuracy of Density Functionals in the Prediction of Electronic Proton Affinities of Amino Acid Side Chains.

Natércia F. Brás, Marta A. S. Perez, P. Fernandes, 2011, Journal of chemical theory and computation.

Molecular insights on the interaction and preventive potential of epigallocatechin-3-gallate in Celiac Disease.

Natércia F. Brás, N. Mateus, I. Fernandes, 2018, International journal of biological macromolecules.

Molecular Approach to the Synergistic Effect on Astringency Elicited by Mixtures of Flavanols.

Natércia F. Brás, M. Dueñas, N. Brás, 2017, Journal of agricultural and food chemistry.

Interaction between Wine Phenolic Acids and Salivary Proteins by Saturation-Transfer Difference Nuclear Magnetic Resonance Spectroscopy (STD-NMR) and Molecular Dynamics Simulations.

R. Ferrer-Gallego, J. Hernández-Hierro, V. de Freitas, 2017, Journal of agricultural and food chemistry.

Characterization of Sensory Properties of Flavanols - A Molecular Dynamic Approach.

Natércia F. Brás, R. Ferrer-Gallego, J. Rivas-Gonzalo, 2015, Chemical senses.

Mechanistic Insights on Human Phosphoglucomutase Revealed by Transition Path Sampling and Molecular Dynamics Calculations.

P. Fernandes, M. Ramos, S. Schwartz, 2018, Chemistry.

A multi-spectroscopic study on the interaction of food polyphenols with a bioactive gluten peptide: From chemistry to biological implications.

Natércia F. Brás, N. Mateus, I. Fernandes, 2019, Food chemistry.

Docking and molecular dynamics studies on the stereoselectivity in the enzymatic synthesis of carbohydrates

Natércia F. Brás, Maria J. Ramos, Pedro A. Fernandes, 2009 .

Reaction Mechanism of Human Renin Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations

Natércia F. Brás, Maria J. Ramos, Pedro A. Fernandes, 2014 .

Influence of a flavan-3-ol substituent on the affinity of anthocyanins (pigments) toward vinylcatechin dimers and proanthocyanidins (copigments).

O. Dangles, M. Ramos, P. Trouillas, 2012, The journal of physical chemistry. B.

Molecular determinants of ligand specificity in family 11 carbohydrate binding modules – an NMR, X‐ray crystallography and computational chemistry approach

Pedro Alexandrino Fernandes, Maria João Ramos, Nuno M F S A Cerqueira, 2008, The FEBS journal.

A study of anthocyanin self-association by NMR spectroscopy

Natércia F. Brás, N. Mateus, V. Freitas, 2015 .

Correction to "understanding the molecular mechanism of anthocyanin binding to pectin".

V. de Freitas, N. Mateus, N. Brás, 2015, Langmuir : the ACS journal of surfaces and colloids.

Analyses of cobalt–ligand and potassium–ligand bond lengths in metalloproteins: trends and patterns

Natércia F. Brás, António J. M. Ribeiro, P. Fernandes, 2014, Journal of Molecular Modeling.

Understanding the binding of procyanidins to pancreatic elastase by experimental and computational methods.

Maria João Ramos, Natércia F. Brás, Pedro A Fernandes, 2010, Biochemistry.

Computational proteomics

Marta A. S. Perez, Daniel F. A. R. Dourado, I. Moreira, 2011 .

Plant derived active compounds as potential anti SARS-CoV-2 agents: an in-silico study

H. Jha, N. Moorthy, N. Brás, 2021, Journal of biomolecular structure & dynamics.

Improving the study of proton transfers between amino acid side chains in solution: choosing appropriate DFT functionals and avoiding hidden pitfalls

Natércia F. Brás, Marta A. S. Perez, P. Fernandes, 2012, Theoretical Chemistry Accounts.

Parametrization of Molybdenum Cofactors for the AMBER Force Field.

P. Fernandes, M. Ramos, N. M. Cerqueira, 2018, Journal of Chemical Theory and Computation.

Structure based virtual screening of natural product molecules as glycosidase inhibitors

P. Fernandes, M. Ramos, N. Moorthy, 2021, In silico pharmacology.

Structure based virtual screening of natural product molecules as glycosidase inhibitors

P. Fernandes, M. Ramos, N. Moorthy, 2021, In Silico Pharmacology.

Carbohydrate‐binding modules from family 11: Understanding the binding mode of polysaccharides

Natércia F. Brás, Maria J. Ramos, Pedro A. Fernandes, 2008 .

Molecular dynamics studies on both bound and unbound renin protease

Natércia F. Brás, Pedro A Fernandes, Maria J Ramos, 2014, Journal of biomolecular structure & dynamics.

The Catalytic Mechanism of the Marine-Derived Macrocyclase PatGmac.

J. Naismith, P. Fernandes, M. Ramos, 2016, Chemistry.

Design, synthesis, and anticancer activity of some novel 1H-benzo[d]imidazole-5-carboxamide derivatives as fatty acid synthase inhibitors.

C. Kundu, C. Karthikeyan, N. Moorthy, 2023, Bioorganic chemistry.

MADAMM: A multistaged docking with an automated molecular modeling protocol

N M F S A Cerqueira, N F Bras, P A Fernandes, 2009, Proteins.

The catalytic mechanism of mouse renin studied with QM/MM calculations.

Natércia F. Brás, P. Fernandes, M. Ramos, 2012, Physical chemistry chemical physics : PCCP.