Modelling the repair of carbon-centred protein radicals by the antioxidants glutathione and Trolox
Ramis, R, Casasnovas, R, Ortega-Castro, J, Frau, J, Álvarez-Idaboy, J. R, Mora-Diez, N
Published in New journal of chemistry (28.01.2019)
Published in New journal of chemistry (28.01.2019)
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Hydrolysis of a Chlorambucil Analogue. A DFT study
Pineda, F. P, Ortega-Castro, J, Alvarez-Idaboy, J. R, Frau, J, Cabrera, B. M, Ramírez, J. C, Donoso, J, Muñoz, F
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.03.2011)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (24.03.2011)
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Site reactivity in the free radicals induced damage to leucine residues: a theoretical study
Medina, M E, Galano, A, Alvarez-Idaboy, J R
Published in Physical chemistry chemical physics : PCCP (21.02.2015)
Published in Physical chemistry chemical physics : PCCP (21.02.2015)
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Formation mechanism of glyoxal-DNA adduct, a DNA cross-link precursor
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.
Published in International journal of biological macromolecules (01.05.2017)
Published in International journal of biological macromolecules (01.05.2017)
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Chalcogen effects on the primary antioxidant activity of chrysin and quercetin
Castañeda-Arriaga, Romina, Marino, Tiziana, Russo, Nino, Alvarez-Idaboy, J. Raúl, Galano, Annia
Published in New journal of chemistry (07.06.2020)
Published in New journal of chemistry (07.06.2020)
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A proton-electron sequential transfer mechanism: theoretical evidence about its biological relevanceElectronic supplementary information (ESI) available: Details on computational methodology. Transition state structures and their HOMO and SOMO orbitals for the HAT and PCET models (Fig. 1). Hirshfeld atomic charges and spin density variation as a function of the reaction coordinate for the HAT and PCET models (Fig. S2). The intrinsic reaction coordinates for PEST transition states (Fig. S3). Dist
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Tryptophan: antioxidant or target of oxidative stress? A quantum chemistry elucidationElectronic supplementary information (ESI) available: Molecular graphics with main geometrical parameters and Cartesian coordinates of the compounds under study. Gibbs. See DOI: 10.1039/c4ra11635f
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Rate Constant Dependence on the Size of Aldehydes in the NO3 + Aldehydes Reaction. An Explanation via Quantum Chemical Calculations and CTST
Alvarez-Idaboy, J. Raúl, Galano, Annia, Bravo-Pérez, Graciela, Ruiz, Ma. Esther
Published in Journal of the American Chemical Society (29.08.2001)
Published in Journal of the American Chemical Society (29.08.2001)
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Theoretical study of reactions of the 1-butene radical cation in frozen halocarbon matrices
ALVAREZ-IDABOY, J. R, ERIKSSON, L. A, LUNELL, S
Published in Journal of physical chemistry (1952) (09.12.1993)
Published in Journal of physical chemistry (1952) (09.12.1993)
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