Publicacions

2021

• Ramis R.; Ortega-Castro J.; Vilanova B.; Adrover M.; Frau J. Cu²⁺, Ca²⁺ and methionine oxidation expose the hydrophobic a-synuclein NAC domain. International Journal of Biological Macromolecules, 169, 251-263, 2021.

2020

• Ramis R.; Ortega-Castro J. ; Vilanova B.; Adrover M.; Frau J. Unraveling the NaCl Concentration Effect on the First Stages of α-Synuclein Aggregation. Biomacromolecules 21, 5200-5212, 2020.
• Mariño L.; Ramis R.; Casasnovas R.; Ortega-Castro J.; Vilanova B.; Frau J.; Adrover M. Unravelling the effect of N(ε)-(carboxyethyl)lysine on the conformation, dynamics and aggregation propensity of α-synuclein. Chemical Science 11, 3332-3344, 2020.
• Uceda A.B.; Mariño L.; Adrover M. Te Janus face of N-terminal lysines in α-synuclein. Neural Regeneration Research, 15 (10) 1840-1841, 2020.
• Oliver M.; Adrover M.; Frontera A.; Ortega-Castro J.; Miró M. In-vitro prediction of the membranotropic action of emerging organic contaminants using a liposome-based multidisciplinary approach. Science of the Total Environment 738, 140096, 2020.
• Adrover M.; Mariño L., ¿Por qué los diabéticos tienen una mayor tendencia a desarrollar la enfermedad de Parkinson?. The Conversation, 2020.

2019

• Ramis, R.; Casasnovas, R.; Marino, L.; Frau, J.; Adrover, M.; Vilanova, B.; Mora-Diez, N. Ortega-Castro, J. A density functional theory study of the free-radical scavenging activity of aminoguanidine. Comparison with its reactive carbonyl compound and metal scavenging activities. International Journal of Quantum Chemistry, 119, 2019.
• Mariño L.; Casasnovas R.; Ramis R.; Vilanova B.; Ortega-Castro J.; Frau J.; Adrover M. Does glycation really distort the peptide α-helicity? International Journal of Biological Macromolecules 129, 254-266, 2019.
• Ramis, R.; Casasnovas R.; Ortega-Castro, J.; Frau J.; Alvarez-Idaboy J.R.; Mora-Diez N., Modelling the repair of carbon-centred protein radicals by the antioxidants glutathione and Trolox. New Journal of Chemistry, 43, 2085-2097, 2019.
• Ramis R.; Ortega-Castro J.; Casasnovas R.; Mariño L.; Vilanova B.; Adrover M.; Frau J. A Coarse-grained molecular dynamics approach to the study of the intrinsically disordered protein α-synuclein. Journal of Chemical Information And Modeling 59, 4, 1458-1471, 2019.
• Ramis, R.; Ortega-Castro, J.; Caballero, C.; Casasnovas, R.; Cerrillo, A.; Vilanova, B.; Adrover, M. y Frau, J, How does pyridoxamine inhibit the formation of advanced glycation end products? The role of its primary antioxidant activity. Antioxidants, 8, 344, 2019.
• Martínez-Orozco H.; Mariño L.; Uceda A.B.; Ortega-Castro J.; Vilanova B.; Frau J.; Adrover M., Nitration and Glycation Diminish the α-Synuclein Role in the Formation and Scavenging of Cu2+-Catalyzed Reactive Oxygen Species. ACS Chemical Neuroscience, 10, 6, 2919-2930, 2019.
• Uceda A.B.; Mariño L.; Adrover M.; Vilanova B. Understanding metal binding in neuromedin C. Inorganica Chimica Acta, 499, 119197, 2019.

2018

• Ramis, R.; Ortega-Castro, J.; Vilanova, B.; Adrover, M.; Frau, J. A Systematic DFT study of some plausible Zn(II) and Al(III) interaction sites in N-terminally acetylated α-synuclein. Journal of Physical Chemistry A, 122, 2, 690-699, 2018.
• Donoso J.; Ferrer L.; Eim V.; Palomino C.; Mariño L.; Vallespir F. Didactic experimental workshops on natural sciences: improving capabilities and scientific skills of primary school teachers, EDULEARN Proceedings, 2614-2621, 2018.

2017

• Fernández D.; Ortega-Castro J.; Frau J. Theoretical study of the deposition and adsorption of bisphosphonates on the 001 hydroxyapatite surface: Implications in the pathological crystallization inhibition and the bone antiresorptive action. Applied Surface Science, 392, 204-214, 2017.
• Fernández D.; Ortega-Castro J.; Frau J. Theoretical study of the HAP crystal growth inhibition potency of pyrophosphate, etidronate, citrate and phytate. Deciphered the adsorbed conformation of phytate on the HAP (001) surface. Applied Surface Science, 408, 110-116, 2017.
• Mariño L.; Maya-Aguirre C.A.; Pauwels K.; Vilanova B.; Ortega-Castro J.; Frau J.; Donodo J.; Adrover M. Glycation of Lysozyme by Glycolaldehyde Provides New Mechanistic Insights in Diabetes-Related Protein Aggregation. ACS Chemical Biology, 12, (6) 1152-2017, 2017.
• Fernández D.; Ramis R.; Ortega-Castro J.; Casasnovas R.; Vilanova B.; Frau J. New insights into human farnesyl pyrophosphate synthase inhibition by second-generation bisphosphonate drugs. Journal of Computer-Aided Molecular Design, 31, 675-688, 2017.
• Ramis, R.; Ortega-Castro, J.; Vilanova, B.; Adrover, M.; Frau, J. Copper(II) binding sites in N-terminally acetylated α-synuclein: a theoretical rationalization. Journal of Physical Chemistry A, 121, 5711-5719, 2017.
• Vilanova B.; Fernández D.; Casasnovas R.; Pomar A.M.; Alvarez-Idaboy J.R.; Hernández-Haro N.; Grand A.; Adrover M.; Donoso J.; Frau J.; Muñoz F.; Ortega-Castro J., Formation mechanism of glyoxal-DNA adduct, a DNA cross-link precursor. International Journal of Biological Macromolecules, 98, 664-675, 2017.

2016

• Sastre S.; Casasnovas R.; Muñoz F.; Frau J. Isodesmic reaction for accurate theoretical pKa calculations of amino acids and peptides. Physical Chemistry Chemical Physics, 18, 11202-11212, 2016.

2015

• Solis-Calero C.; Ortega-Castro J.; Hernández-Laguna A.; Frau J.; Muñoz F. A DFT study of the carboxymethyl-phosphatidylethanolamine formation from glyoxal and phosphatidylethanolamine surface. Comparison with the formation of N(eps)-(carboxymethyl)lysine from glyoxal and L-lysine. Physical Chemistry Chemical Physics, 17, 8210-8222, 2015.
• Fernández D.; Ortega-Castro J.; Mariño L.; Perelló J.; Frau J. Mechanistic insights into protonation state as a critical factor in hFPPS enzyme inhibition. Journal of Computer-Aided Molecular Design 29, 667-680, 2015.
• Solis-Calero C.; Ortega-Castro J.; Frau J.; Muñoz F. Scavenger Mechanism of Methylglyoxal by Metformin. A DFT Study. Theoretical Chemistry Accounts 134, 48, 2015.
• Solis-Calero C.; Ortega-Castro J.; Frau J.; Muñoz F. Nonenzymatic reactions above phospholipid surfaces of biological membranes. Reactivity of phospholipids and their oxidation derivatives. Oxidative Medicine And Cellular Longevity 319505, 2015.
• Mariño L.; Pauwels K.; Casasnovas R.; Sanchis P.; Vilanova B.; Muñoz F.; Donoso J.; Adrover M. Ortho-methylated 3-hydroxypyridines hinder hen egg-white lysozyme fibrillogenesis. Scientific Reports, 5, 12052, 1-14, 2015.
• Adrover M.; Sanchis P.; Vilanova B.; Pawels K.; Martorell G.; Pérez J.J. Conformational ensembles of neuromedin C reveal a progressive coil-helix transition within a binding-induced folding mechanism. Rsc Advances, 5, 83074-83088, 2015.

2014

• Solís-Calero C.; Ortega-Castro J.; Hernández-Laguna A.; Muñoz F. DFT study of the mechanism of the reaction of aminoguanidine with methylglyoxal. Journal of Molecular Modeling, 20, (4), 2202, 2014.
• Casasnovas R.; Ortega-Castro J.; Frau J.; Donoso J.; Muñoz F. Theoretical pKa Calculations With Continuum Model Solvents, Alternative Protocols to Thermodynamic Cycles, International Journal of Quantum Chemistry, 114, 1350-1363, 2014.
• Adrover M.; Mariño L.; Sanchis P.; Pauwels K.; Kraan Y.; Lebrun P.; Vilanova B.; Muñoz, F.; Broersen K.; Donoso J. Mechanistic Insights in Glycation-Induced Protein Aggregation. Biomacromolecules, 15, 3449-3462, 2014.
• Vilanova B.; Sanfelice D.; Martorell G.; Temussi P.A.; Pastore A. Trapping a salt-dependent unfolding intermediate of the marginally stable protein Yfh1. Frontiers In Molecular Biosciences, 1, (13), 1-8, 2014.
• Marín, V.I.; Donoso, J. El uso del blog de aula como recurso complementario de la enseñanza presencial para el intercambio de información e interacción entre el profesorado y el alumnado del primer año de química. Educación Química, 25, 183-190, 2014.

2013

• Solís-Calero C.; Ortega-Castro J.; Hernández-Laguna A.; Muñoz F. A DFT Study of the Amadori rearrangement above a Phosphatidylethanolamine surface: Comparison to reactions in aqueous environment. Journal of Physical Chemistry C, 117, 8299-8309, 2013.
• Caldés C.; Vilanova B.; Adrover M.; Donoso J.; Muñoz F. The hydrophobic substituent in aminophospholipids affects the formation kinetics of their Schiff bases. Bioorganic & Medicinal Chemistry Letters, 23, 2202-2206, 2013.
• Casasnovas R.; Frau J.; Ortega-Castro J.; Donoso J.; Muñoz F. C−H Activation in Pyridoxal-5′-phosphate and Pyridoxamine-5′-Phosphate Schiff Bases: Effect of metal chelation. A Computational Study, Journal of Physical Chemistry B, 117, (8), 2339-2347, 2013.
• Sastre S.; Casasnovas R.; Muñoz F.; Frau J. Isodesmic reaction for pKa calculations of common organic molecules. Theoretical Chemistry Accounts, 132, 1310-1318, 2013.
• Fernández D.; Ortega-Castro J.; Frau J. Human Farnesyl Pyrophosphate Synthase inhibition by Nitrogen Bisphosphonates: a 3D-QSAR study. Journal of Computer-Aided Molecular Design, 27, (8), 739-754, 2013.
• Casasnovas R.; Ortega-Castro J.; Donoso J.; Frau J.; Muñoz F. Theoretical calculations of stability constants and pKa values of metal complexes in solution: application to pyridoxamine-copper(II) complexes and their biological implications in AGE inhibition. Physical Chemistry Chemical Physics, 15, 16303-16313, 2013.

2012

• Casasnovas R.; Adrover M.; Ortega-Castro J.; Frau J.; Donoso J.; Muñoz F. C−H Activation in Pyridoxal-5′-phosphate Schiff Bases: The Role of the Imine Nitrogen. A Combined Experimental and Computational Study. Journal of Physical Chemistry B, 116, (35), 10665-10675, 2012.
• Vilanova B.; Gallardo J.M.; Caldés C.; Adrover M.; Ortega-Castro J.; Muñoz F.; Donoso, J. Formation of Schiff bases of O-phosphorylethanolamine and O-phospho-D,L-serine with pyridoxal 5′-phosphate. Experimental and theoretical studies. Journal of Physical Chemistry A, 116, (8), 1897-1905, 2012.
• Ortega-Castro J.; Frau J.; Casasnovas R.; Fernandez D.; Donoso J.; Muñoz F. High- and low-spin Fe(III) complexes of various AGE inhibitors. Journal of Physical Chemistry A, 116, (11), 2961-2971, 2012.
• Adrover M.; Caldés C.; Vilanova B.; Frau, J.; Donoso, J.; Muñoz, F. Towards a detailed description of pyridoxamine tautomeric species. New Journal of Chemistry, 36, 1571-1761, 2012.
• Sanfelice D.; Adrover M.; Martorell G.; Pastore A.; Temussi P.A. Crowding versus molecular seeding: NMR studies of protein aggregation in hen egg white. Journal of Physics-Condensed Matter, 24, 244107-244113, 2012.
• Adrover M.; Martorell G.; Martin S.R.; Urosev D.; Konarev P.V.; Svergun D.I.; Daura X.; Temussi P.; Pastore A. The role of hydration in protein stability: comparison of the cold and heat unfolded states of Yfh1. Journal of Molecular Biology, 417, (5), 413-424, 2012.
• Solís-Calero C.; Ortega-Castro J.; Hernández-Laguna A.; Muñoz F. A comparative DFT study of the Schiff base formation from acetaldehyde and butylamine, glycine and phosphatidylethanolamine, Theoretical Chemistry Accounts, 131, 1263, 2012.
• Gómez E.; Frau J.; Donoso J.  La Química, protagonista en las Islas Baleares durante el año 2011. Anales de Quimica, 108, (3), 254-257, 2012.

2011

• Martorell G.; Adrover M.; Kelly G.; Temussi P.A.; Pastore A. A natural an readily available crowding agent: NMR studies of proteins in hen egg white. Proteins-Structure Function And Bioinformatics, 79, (5), 1408-1415, 2011.
• Caldés C.; Vilanova B.; Adrover M.; Muñoz F.; Donoso J. Phenol group in pyridoxamine acts as a stabilizing element for its carbinolamines and Schiff bases. Chemistry & Biodiversity, 8, (7), 1318-1332, 2011.
• Pineda F.P.; Ortega-Castro J.; Alvarez-Idaboy J.R.; Frau J.; Cabrera B.M.; Ramíerez J.C.; Donoso J.; Muñoz F. Hydrolysis of a chlorambucil analogue. A DFT study. Journal of Physical Chemistry A, 115, 2359-2366, 2011.
• Caldés C.; Vilanova B.; Adrover M.; Muñoz F.; Donoso J. Understanding non-enzymatic aminophospholipid glycation and its inhibition. Polar head features affect the kinetics of Schiff base formation. Bioorganic & Medicinal Chemistry, 19, 4536-4543, 2011.
• Solís Calero C.; Ortega Castro J.; Muñoz F. DFT Study on Amino-Phospholipids Surface Mediated Decomposition of Hydrogen Peroxide. Journal Of Physical Chemistry C, 115, 22945-22953, 2011.
• Casasnovas R.; Fernández D.; Ortega-Castro J.; Frau J.; Donoso J.; Muñoz F. Avoiding gas-phase calculations in theoretical pKa predictions. Theoretical Chemistry Accounts, 130, 1-13, 2011.