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A proton-electron sequential transfer mechanism: theoretical evidence about its biological relevance

A proton-electron sequential transfer mechanism: theoretical evidence about its biological relevance

by Muñoz-Rugeles, L, Alvarez-Idaboy, J R
Published in Physical chemistry chemical physics : PCCP (21.11.2015)

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Tryptophan: antioxidant or target of oxidative stress? A quantum chemistry elucidation

Tryptophan: antioxidant or target of oxidative stress? A quantum chemistry elucidation

by Perez-Gonzalez, A., Muñoz-Rugeles, L., Alvarez-Idaboy, J. R.
Published in RSC advances (01.01.2014)

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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

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

by Muñoz-Rugeles, L, Alvarez-Idaboy, J. R
Year of Publication 28.10.2015

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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

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

by Perez-Gonzalez, A, Muñoz-Rugeles, L, Alvarez-Idaboy, J. R
Year of Publication 31.10.2014

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