List of works - Natércia Brás

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

scientific article published on 17 April 2020

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

scientific article published on 25 May 2019

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

scientific article published on 20 June 2019

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

scientific article published on 07 November 2011

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

scientific article published on 22 May 2014

Anthocyanins as Antidiabetic Agents-In Vitro and In Silico Approaches of Preventive and Therapeutic Effects

scientific article published on 21 August 2020

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

scientific article published on 14 January 2014

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

scientific article published in September 2016

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

scholarly article in RSC Advances, vol. 4 no. 38, 2014

Cell Wall Mannoproteins from Yeast Affect Salivary Protein-Flavanol Interactions through Different Molecular Mechanisms

scientific article published on 18 March 2020

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

scientific article published on 01 May 2015

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

scientific article

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

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

scientific article published on 29 January 2015

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

article by Natércia F. Brás et al published April 2010 in Computational and Theoretical Chemistry

Determining the glycation site specificity of human holo-transferrin

Discovery of new sites for drug binding to the hypertension-related renin-angiotensinogen complex.

scientific article published in April 2014

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

article

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

scientific article

Enzymatic “tricks”: Carboxylate shift and sulfur shift

Establishing the Catalytic Mechanism of Human Pancreatic α-Amylase with QM/MM Methods

scientific article published on 01 June 2015

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

scientific article

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

scientific article

Glycosidase inhibitors: a patent review (2008-2013).

scientific article

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

scientific article published on 2 June 2014

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

scientific article published on 18 August 2016

Human Bitter Taste Receptors Are Activated by Different Classes of Polyphenols

scientific article published on 14 August 2018

Impact of a pectic polysaccharide on oenin copigmentation mechanism

scientific article published on 12 April 2016

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

scientific article published on 27 November 2012

Inhibition of Pancreatic Elastase by Polyphenolic Compounds

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

scientific article published on 11 April 2016

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

scientific article published on 07 October 2014

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

scientific article

MADAMM: a multistaged docking with an automated molecular modeling protocol

scientific article

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

scientific article published on 12 November 2017

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

scientific article published on 16 March 2018

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

scientific article published in November 2008

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

scholarly article in RSC Advances, vol. 8 no. 48, 2018

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

scientific article

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

scientific article

Molecular dynamics studies on both bound and unbound renin protease ⬇️

scientific article published on March 25, 2013

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

scientific article published on 12 February 2018

Parametrization of Molybdenum Cofactors for the AMBER Force Field

scientific article published on 16 April 2018

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

scientific article published on February 2010

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

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

scientific article published in October 2014

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).

scientific article published in September 2017

Receptor-based virtual screening protocol for drug discovery.

scientific article published on June 2015

Relevant Interactions of Antimicrobial Iron Chelators and Membrane Models Revealed by Nuclear Magnetic Resonance and Molecular Dynamics Simulations

article

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

scientific article

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

scientific article published on 4 December 2013

Structural features of copigmentation of oenin with different polyphenol copigments

scientific article published on 5 July 2013

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

scientific article published on 19 September 2017

Synthesis and structural characterization of two diasteroisomers of vinylcatechin dimers

scientific article published in November 2009

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

scientific article published on 05 July 2007

The Catalytic Mechanism of the Marine-Derived Macrocyclase PatGmac

scientific article published on 08 July 2016

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

scientific article published on July 13, 2012

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

scientific article

Understanding the Rate-Limiting Step of Glycogenolysis by Using QM/MM Calculations on Human Glycogen Phosphorylase

scientific article published on 10 July 2018

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

scientific article published in June 2010

Understanding the molecular mechanism of anthocyanin binding to pectin

scientific article published on 10 July 2014

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

scientific article published in March 2010

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

scientific article published on 26 October 2012

List of works by Natércia Brás

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

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

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

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

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

Anthocyanins as Antidiabetic Agents-In Vitro and In Silico Approaches of Preventive and Therapeutic Effects

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

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

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

Cell Wall Mannoproteins from Yeast Affect Salivary Protein-Flavanol Interactions through Different Molecular Mechanisms

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

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

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

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

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

Determining the glycation site specificity of human holo-transferrin

Discovery of new sites for drug binding to the hypertension-related renin-angiotensinogen complex.

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

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

Enzymatic “tricks”: Carboxylate shift and sulfur shift

Establishing the Catalytic Mechanism of Human Pancreatic α-Amylase with QM/MM Methods

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

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

Glycosidase inhibitors: a patent review (2008-2013).

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

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

Human Bitter Taste Receptors Are Activated by Different Classes of Polyphenols

Impact of a pectic polysaccharide on oenin copigmentation mechanism

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

Inhibition of Pancreatic Elastase by Polyphenolic Compounds

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

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

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

MADAMM: a multistaged docking with an automated molecular modeling protocol

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

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

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

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

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

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

Molecular dynamics studies on both bound and unbound renin protease ⬇️

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

Parametrization of Molybdenum Cofactors for the AMBER Force Field

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

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

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

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).

Receptor-based virtual screening protocol for drug discovery.

Relevant Interactions of Antimicrobial Iron Chelators and Membrane Models Revealed by Nuclear Magnetic Resonance and Molecular Dynamics Simulations

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

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

Structural features of copigmentation of oenin with different polyphenol copigments

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

Synthesis and structural characterization of two diasteroisomers of vinylcatechin dimers

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

The Catalytic Mechanism of the Marine-Derived Macrocyclase PatGmac

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

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

Understanding the Rate-Limiting Step of Glycogenolysis by Using QM/MM Calculations on Human Glycogen Phosphorylase

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

Understanding the molecular mechanism of anthocyanin binding to pectin

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

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