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List of works by Jon I Mujika

A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH

scientific article published on 02 August 2011

A computational study of radical initiated protein backbone homolytic dissociation on all natural amino acids

scientific article published on 2 November 2016

Aluminium in biological environments: a computational approach.

scientific article published on 28 March 2014

Aluminum and Fenton reaction: how can the reaction be modulated by speciation? A computational study using citrate as a test case

scientific article published on 01 June 2018

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

scientific article published on 29 August 2015

Aluminum interaction with glutamate and α-ketoglutarate: a computational study

scientific article published on 10 June 2014

Aluminum speciation in biological environments. The deprotonation of free and aluminum bound citrate in aqueous solution

scientific article published on 9 May 2012

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

scientific article published on 11 November 2017

Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds

scientific article published on December 2008

Computational study on the attack of ·OH radicals on aromatic amino acids

scientific article published on 27 March 2013

Elucidating the 3D structures of Al(iii)-Aβ complexes: a template free strategy based on the pre-organization hypothesis

scientific article published on 9 May 2017

Mapping the affinity of aluminum(iii) for biophosphates: interaction mode and binding affinity in 1 : 1 complexes

scientific article published on 01 October 2014

Mechanism of C-terminal intein cleavage in protein splicing from QM/MM molecular dynamics simulations.

scientific article published on 19 December 2011

Modeling protein splicing: reaction pathway for C-terminal splice and intein scission.

scientific article

Molecular dynamics simulations of iron- and aluminum-loaded serum transferrin: protonation of Tyr188 is necessary to prompt metal release.

scientific article

Oxidation of Acid, Base and Amide Side Chain Amino Acid Derivatives via Hydroxyl Radical.

scientific article published on 20 April 2018

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

scientific article

Pro-oxidant Activity of Aluminum: Stabilization of the Aluminum Superoxide Radical Ion

scientific article published on 23 May 2011

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

scientific article published on 12 September 2012

Reaction mechanism of the acidic hydrolysis of highly twisted amides: Rate acceleration caused by the twist of the amide bond

scientific article published on 01 August 2006

Resonance structures of the amide bond: the advantages of planarity

scientific article published on September 2006

The interaction of aluminum with catecholamine-based neurotransmitters: can the formation of these species be considered a potential risk factor for neurodegenerative diseases?

scientific article published on 01 May 2019

Theoretical study of the pH-dependent antioxidant properties of vitamin C.

scientific article published on 8 June 2012

Tuning the affinity of catechols and salicylic acids towards Al(iii): characterization of Al–chelator interactions

scientific article published on 01 July 2018

Unveiling the Catalytic Role of B-Block Histidine in the N-S Acyl Shift Step of Protein Splicing

scientific article

Water-promoted hydrolysis of a highly twisted amide: rate acceleration caused by the twist of the amide bond

scientific article published on 01 March 2005

·OH Oxidation Toward S- and OH-Containing Amino Acids

scientific article published on 20 November 2015

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