Publicaciones en las que colabora con JOSE JAVIER LOPEZ PESTAÑA (34)

2023

  1. One- and Two-Electron Reductions in MiniSOG and their Implication in Catalysis**

    ChemPhysChem, Vol. 24, Núm. 15

2021

  1. Enhancing the Photocatalytic Conversion of Pt(IV) Substrates by Flavoprotein Engineering

    Journal of Physical Chemistry Letters, Vol. 12, Núm. 19, pp. 4504-4508

2020

  1. Theoretical characterization of Al(III) binding to KSPVPKSPVEEKG: Insights into the propensity of aluminum to interact with key sequences for neurofilament formation

    Journal of Inorganic Biochemistry, Vol. 210

2019

  1. Does phosphorylation increase the binding affinity of aluminum? A computational study on the aluminum interaction with serine and O-phosphoserine

    Journal of Inorganic Biochemistry, Vol. 192, pp. 33-44

2018

  1. Aluminum's preferential binding site in proteins: sidechain of amino acids versus backbone interactions

    Journal of Inorganic Biochemistry, Vol. 181, pp. 111-116

  2. Tuning the affinity of catechols and salicylic acids towards Al(III): Characterization of Al-chelator interactions

    Dalton Transactions, Vol. 47, Núm. 29, pp. 9592-9607

2017

  1. A computational study on interaction of aluminum with d-glucose 6-phosphate for various stoichiometries

    RSC Advances, Vol. 7, Núm. 10, pp. 6064-6079

2016

  1. Phosphorylation promotes Al(iii) binding to proteins: GEGEGSGG as a case study

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 10, pp. 7197-7207

2015

  1. Aluminum and its effect in the equilibrium between folded/unfolded conformation of NADH

    Journal of Inorganic Biochemistry, Vol. 152, pp. 139-146

  2. Aluminum interaction with 2,3-diphosphoglyceric acid. A computational study

    RSC Advances, Vol. 5, Núm. 78, pp. 63874-63881

  3. Performance of PNOF6 for Hydrogen Abstraction Reactions

    Journal of Physical Chemistry A, Vol. 119, Núm. 27, pp. 6981-6988

  4. The Electronic Structure of the Al3- Anion: Is it Aromatic?

    Chemistry - A European Journal, Vol. 21, Núm. 27, pp. 9610-9614

2014

  1. Aluminium in biological environments: A computational approach

    Computational and Structural Biotechnology Journal

2013

  1. Communication: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective

    Journal of Chemical Physics, Vol. 138, Núm. 15

2012

  1. Performance of PNOF5 natural orbital functional for radical formation reactions: Hydrogen atom abstraction and C-C and O-O homolytic bond cleavage in selected molecules

    Journal of Chemical Theory and Computation, Vol. 8, Núm. 8, pp. 2646-2652

  2. Pro-oxidant activity of aluminum: Promoting the Fenton reaction by reducing Fe(III) to Fe(II)

    Journal of Inorganic Biochemistry, Vol. 117, pp. 118-123

2011

  1. A natural orbital functional for multiconfigurational states

    Journal of Chemical Physics, Vol. 134, Núm. 16

  2. Diradicals and diradicaloids in natural orbital functional theory

    ChemPhysChem, Vol. 12, Núm. 6, pp. 1061-1065

  3. Homolytic molecular dissociation in natural orbital functional theory

    Physical Chemistry Chemical Physics, Vol. 13, Núm. 45, pp. 20129-20135

  4. Natural orbital functional theory and reactivity studies of diradical rearrangements: Ethylene torsion as a case study

    ChemPhysChem, Vol. 12, Núm. 9, pp. 1673-1676