List of works - Mariona Sodupe

3D structures and redox potentials of Cu2+-Aβ(1-16) complexes at different pH: a computational study

scientific article published on 28 April 2014

Ab initio design of chelating ligands relevant to Alzheimer's disease: influence of metalloaromaticity

scientific article published on 23 June 2011

Activating a Peroxo Ligand for C-O Bond Formation

scientific article published on 16 January 2019

Aerobic intramolecular carbon-hydrogen bond oxidation promoted by Cu(I) complexes

scientific article published on 15 October 2020

Affinity Scale for the Interaction of Amino Acids with Silica Surfaces

B3LYP periodic study of the physicochemical properties of the nonpolar (010) Mg-pure and fe-containing olivine surfaces

scientific article published on 19 February 2014

Binding of Thioflavin T and Related Probes to Polymorphic Models of Amyloid-β Fibrils.

scientific article published on 29 August 2017

Canonical, Deprotonated, or Zwitterionic? A Computational Study on Amino Acid Interaction with the TiO2 (101) Anatase Surface

Cation-pi Interactions and oxidative effects on Cu+ and Cu2+ binding to Phe, Tyr, Trp, and His amino acids in the gas phase. Insights from first-principles calculations

scientific article published in November 2006

Computational study of interstellar glycine formation occurring at radical surfaces of water-ice dust particles ⬇️

Coordination of NO(2) to Cu and Mg in M(NO(2))(2) Complexes. A Theoretical Study

scientific article published on 01 September 1998

Coordination properties of glycylglycine to Cu+, Ni+ and Co+. Influence of metal cation electronic configuration

Design, selection, and characterization of thioflavin-based intercalation compounds with metal chelating properties for application in Alzheimer's disease

scientific article published in February 2009

Does silica surface catalyse peptide bond formation? New insights from first-principles calculations.

scientific article

Drastic effect of the peptide sequence on the copper-binding properties of tripeptides and the electrochemical behaviour of their copper(II) complexes

scientific article

Effects of ionization on N-glycylglycine peptide: influence of intramolecular hydrogen bonds

scientific article published on 01 April 2006

Enhanced Metallophilicity in Metal-Carbene Systems: Stronger Character of Aurophilic Interactions in Solution

scientific article published on 09 January 2020

Fluorous l-Carbidopa Precursors: Highly Enantioselective Synthesis and Computational Prediction of Bioactivity

scientific article published on 4 December 2017

Formation versus hydrolysis of the peptide bond from a quantum-mechanical viewpoint: The role of mineral surfaces and implications for the origin of life.

scientific article published on 26 February 2009

Ground and Low-Lying States of Cu2+−H2O. A Difficult Case for Density Functional Methods

How Does Silica Catalyze the Amide Bond Formation under Dry Conditions? Role of Specific Surface Silanol Pairs

Hydrogen bonding and aromaticity in the guanine–cytosine base pair interacting with metal cations (M = Cu+, Ca2+and Cu2+)

In silico strategies for the selection of chelating compounds with potential application in metal-promoted neurodegenerative diseases

scientific article published on 01 January 2011

In silico study of the interstellar prebiotic formation and delivery of glycine

article published in 2011

Influence of ionization on the conformational preferences of peptide models. Ramachandran surfaces of N-formyl-glycine amide and N-formyl-alanine amide radical cations

scientific article

Influence of the Side Chain in the Structure and Fragmentation of Amino Acids Radical Cations

scientific article published on 01 November 2007

Insights on the binding of thioflavin derivative markers to amyloid fibril models and Aβ1-40 fibrils from computational approaches

Interaction of Glycine with Isolated Hydroxyl Groups at the Silica Surface: First Principles B3LYP Periodic Simulation

scientific article published on 01 July 2006

Interstellar H adsorption and H₂ formation on the crystalline (010) forsterite surface: a B3LYP-D2* periodic study

scientific article published in September 2014

Intramolecular Photocycloaddition of 2(5H)-Furanones to Temporarly Tethered Terminal Alkenes as a Stereoselective Source of Enantiomerically Pure Polyfunctionalyzed Cyclobutanes.

scientific article published on 20 February 2018

Mechanistic Insights into Ring-Closing Enyne Metathesis with the Second-Generation Grubbs-Hoveyda Catalyst: A DFT Study

scientific article published on 26 May 2011

Metal-mediated deamination of cytosine: experiment and DFT calculations

scientific article published in October 2004

Mixed adenine/guanine quartets with three trans-a2 Pt(II) (a=NH(3) or MeNH(2)) cross-links: linkage and rotational isomerism, base pairing, and loss of NH(3).

scientific article published on 13 February 2014

On the electronic structure of second generation Hoveyda–Grubbs alkene metathesis precursors

O–O Bond activation in H2O2 and (CH3)3C-OOH mediated by [Ni(cyclam)(CH3CN)2](ClO4)2: Different mechanisms to form the same Ni(iii) product?

scientific article published on 01 June 2011

Palladium Nanoparticles Entrapped in Heavily Fluorinated Compounds

Physisorption vs. chemisorption of probe molecules on boron nitride nanomaterials: the effect of surface curvature.

scientific article published in August 2013

Prebiotic chemistry

scientific article published on 13 July 2012

Reactivity of Metal Carbenes with Olefins: Theoretical Insights on the Carbene Electronic Structure and Cyclopropanation Reaction Mechanism.

scientific article published on 17 January 2018

Silica surface features and their role in the adsorption of biomolecules: computational modeling and experiments

scientific article published on June 2013

The calculation of the vibrational frequencies of CuCO+, NiCO and CuCH3

article

Theoretical study of the adsorption of DNA bases on the acidic external surface of montmorillonite ⬇️

scientific article published on November 28, 2011

Thioflavin-T excimer formation upon interaction with amyloid fibers

scientific article published in June 2013

Three dimensional models of Cu(2+)-Aβ(1-16) complexes from computational approaches

scientific article published on 2 September 2011

List of works by Mariona Sodupe

3D structures and redox potentials of Cu2+-Aβ(1-16) complexes at different pH: a computational study

Ab initio design of chelating ligands relevant to Alzheimer's disease: influence of metalloaromaticity

Activating a Peroxo Ligand for C-O Bond Formation

Aerobic intramolecular carbon-hydrogen bond oxidation promoted by Cu(I) complexes

Affinity Scale for the Interaction of Amino Acids with Silica Surfaces

B3LYP periodic study of the physicochemical properties of the nonpolar (010) Mg-pure and fe-containing olivine surfaces

Binding of Thioflavin T and Related Probes to Polymorphic Models of Amyloid-β Fibrils.

Canonical, Deprotonated, or Zwitterionic? A Computational Study on Amino Acid Interaction with the TiO2 (101) Anatase Surface

Cation-pi Interactions and oxidative effects on Cu+ and Cu2+ binding to Phe, Tyr, Trp, and His amino acids in the gas phase. Insights from first-principles calculations

Computational study of interstellar glycine formation occurring at radical surfaces of water-ice dust particles ⬇️

Coordination of NO(2) to Cu and Mg in M(NO(2))(2) Complexes. A Theoretical Study

Coordination properties of glycylglycine to Cu+, Ni+ and Co+. Influence of metal cation electronic configuration

Design, selection, and characterization of thioflavin-based intercalation compounds with metal chelating properties for application in Alzheimer's disease

Does silica surface catalyse peptide bond formation? New insights from first-principles calculations.

Drastic effect of the peptide sequence on the copper-binding properties of tripeptides and the electrochemical behaviour of their copper(II) complexes

Effects of ionization on N-glycylglycine peptide: influence of intramolecular hydrogen bonds

Enhanced Metallophilicity in Metal-Carbene Systems: Stronger Character of Aurophilic Interactions in Solution

Fluorous l-Carbidopa Precursors: Highly Enantioselective Synthesis and Computational Prediction of Bioactivity

Formation versus hydrolysis of the peptide bond from a quantum-mechanical viewpoint: The role of mineral surfaces and implications for the origin of life.

Ground and Low-Lying States of Cu2+−H2O. A Difficult Case for Density Functional Methods

How Does Silica Catalyze the Amide Bond Formation under Dry Conditions? Role of Specific Surface Silanol Pairs

Hydrogen bonding and aromaticity in the guanine–cytosine base pair interacting with metal cations (M = Cu+, Ca2+and Cu2+)

In silico strategies for the selection of chelating compounds with potential application in metal-promoted neurodegenerative diseases

In silico study of the interstellar prebiotic formation and delivery of glycine

Influence of ionization on the conformational preferences of peptide models. Ramachandran surfaces of N-formyl-glycine amide and N-formyl-alanine amide radical cations

Influence of the Side Chain in the Structure and Fragmentation of Amino Acids Radical Cations

Insights on the binding of thioflavin derivative markers to amyloid fibril models and Aβ1-40 fibrils from computational approaches

Interaction of Glycine with Isolated Hydroxyl Groups at the Silica Surface: First Principles B3LYP Periodic Simulation

Interstellar H adsorption and H₂ formation on the crystalline (010) forsterite surface: a B3LYP-D2* periodic study

Intramolecular Photocycloaddition of 2(5H)-Furanones to Temporarly Tethered Terminal Alkenes as a Stereoselective Source of Enantiomerically Pure Polyfunctionalyzed Cyclobutanes.

Mechanistic Insights into Ring-Closing Enyne Metathesis with the Second-Generation Grubbs-Hoveyda Catalyst: A DFT Study

Metal-mediated deamination of cytosine: experiment and DFT calculations

Mixed adenine/guanine quartets with three trans-a2 Pt(II) (a=NH(3) or MeNH(2)) cross-links: linkage and rotational isomerism, base pairing, and loss of NH(3).

On the electronic structure of second generation Hoveyda–Grubbs alkene metathesis precursors

O–O Bond activation in H2O2 and (CH3)3C-OOH mediated by [Ni(cyclam)(CH3CN)2](ClO4)2: Different mechanisms to form the same Ni(iii) product?

Palladium Nanoparticles Entrapped in Heavily Fluorinated Compounds

Physisorption vs. chemisorption of probe molecules on boron nitride nanomaterials: the effect of surface curvature.

Prebiotic chemistry

Reactivity of Metal Carbenes with Olefins: Theoretical Insights on the Carbene Electronic Structure and Cyclopropanation Reaction Mechanism.

Silica surface features and their role in the adsorption of biomolecules: computational modeling and experiments

The calculation of the vibrational frequencies of CuCO+, NiCO and CuCH3

Theoretical study of the adsorption of DNA bases on the acidic external surface of montmorillonite ⬇️

Thioflavin-T excimer formation upon interaction with amyloid fibers

Three dimensional models of Cu(2+)-Aβ(1-16) complexes from computational approaches