J. Mujika

发表

Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes

X. López, J. M. Ugalde, J. M. Matxain, 2003 .

Quantum Mechanics/Molecular Mechanics Simulations Identify the Ring-Opening Mechanism of Creatininase.

M. W. van der Kamp, A. Mulholland, Jitrayut Jitonnom, 2017, Biochemistry.

QM / MM Simulations Identify the Ring-Opening Mechanism of 1 Creatininase

Mulholland, Jitrayut Jitonnom, J. Mujika, 2017 .

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

X. López, M. Ramos, E. Matito, 2018, Dalton transactions.

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

J. M. Matxain, J. Uranga, J. Mujika, 2013, Chemistry.

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

X. López, D. de Sancho, Elena Formoso, 2020, Journal of inorganic biochemistry.

A theoretical evaluation of the pKa for twisted amides using density functional theory and dielectric continuum methods

X. López, J. M. Mercero, J. Mujika, 2003 .

Alkaline Hydrolysis of Amide Bonds: Effect of Bond Twist and Nitrogen Pyramidalization

M. Karplus, X. López, G. Blackburn, 2003 .

Active site dynamics and catalytic mechanism in arabinan hydrolysis catalyzed by GH43 endo-arabinanase from QM/MM molecular dynamics simulation and potential energy surface

S. Hannongbua, J. Oláh, Natechanok Thinkumrob, 2021, Journal of biomolecular structure & dynamics.

Aluminium in Biological Environments: A Computational Approach

X. López, D. Costa, J. M. Mercero, 2014, Computational and structural biotechnology journal.

Resonance structures of the amide bond: the advantages of planarity.

X. López, J. M. Matxain, L. Eriksson, 2006, Chemistry.

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

X. López, S. J. Grabowski, Elena Formoso, 2015, Journal of inorganic biochemistry.

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

X. López, J. M. Mercero, J. Mujika, 2005, Journal of the American Chemical Society.

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

X. López, N. B. Luque, E. Rezabal, 2014, Physical chemistry chemical physics : PCCP.

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

X. López, J. Mujika, J. Ugalde, 2012, Physical chemistry chemical physics : PCCP.

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

X. López, M. Ramos, J. Lachowicz, 2019, Dalton transactions.

Metal self-assembly mimosine peptides with enhanced antimicrobial activity: towards a new generation of multitasking chelating agents.

X. López, G. Orrù, Z. Szewczuk, 2020, Dalton transactions.

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

X. López, B. Escribano, E. Akhmatskaya, 2012, Biochemistry.

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

X. López, C. Exley, F. Ruipérez, 2012, Journal of inorganic biochemistry.

QM/MM study on the mechanism of peptide hydrolysis by carboxypeptidase A

A. Mulholland, J. Harvey, J. Mujika, 2009 .

In silico design of mimosine containing peptides as new efficient chelators of aluminum

J. Lachowicz, J. Mujika, G. Dalla Torre, 2019, RSC advances.

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

J. M. Matxain, O. Lakuntza, J. Uranga, 2016, Physical chemistry chemical physics : PCCP.

Toxic and Physiological Metal Uptake and Release by Human Serum Transferrin.

X. López, Jack Fuller, A. Alexandrova, 2020, Biophysical journal.

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

X. López, S. Martí, V. Moliner, 2011, Journal of inorganic biochemistry.

Bead beating-based continuous flow cell lysis in a microfluidic device

A. Valero, M. Agirregabiria, Ana Valero, 2015 .

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

J. M. Matxain, J. Uranga, J. Mujika, 2015, The journal of physical chemistry. B.

What is the mechanism of formation of hydroxyaluminosilicates?

X. López, C. Exley, James Beardmore, 2016, Scientific Reports.

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

X. López, Elena Formoso, J. Mujika, 2016, Physical chemistry chemical physics : PCCP.

Pro-oxidant activity of aluminum: stabilization of the aluminum superoxide radical ion.

X. López, C. Exley, F. Ruipérez, 2011, The journal of physical chemistry. A.

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

Adrian J Mulholland, Frederick R Manby, Kara E Ranaghan, 2008, Journal of The Royal Society Interface.

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

X. López, J. M. Mercero, Elena Formoso, 2006, The journal of physical chemistry. B.

Cholesterol-Ceramide Interactions in Phospholipid and Sphingolipid Bilayers As Observed by Positron Annihilation Lifetime Spectroscopy and Molecular Dynamics Simulations.

F. Goñi, X. López, A. Alonso, 2016, Langmuir : the ACS journal of surfaces and colloids.

Ceramide increases free volume voids in DPPC membranes

F. Goñi, X. López, A. Alonso, 2015 .

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

X. López, N. B. Luque, Elena Formoso, 2015 .

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

J. M. Matxain, J. Mujika, 2013, Journal of Molecular Modeling.

Combining stochastic and deterministic approaches within high efficiency molecular simulations

B. Escribano, E. Akhmatskaya, J. Mujika, 2013 .

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

X. López, J I Mujika, X Lopez, 2017, The journal of physical chemistry. B.

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

Adrian J Mulholland, Xabier Lopez, X. López, 2009, The journal of physical chemistry. B.

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

X. López, J. Mujika, J. Ugalde, 2014, The journal of physical chemistry. B.

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

Adrian J Mulholland, Xabier Lopez, X. López, 2012, Organic and biomolecular chemistry.

Computational Methods: Modeling of Reactivity in Zn-Containing Enzymes

A. Mulholland, J. Harvey, J. Mujika, 2009 .

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

X. López, J. Mujika, G. Dalla Torre, 2018, Physical chemistry chemical physics : PCCP.

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

J. M. Matxain, J. Mujika, Jon Uranga, 2013, Chemistry.

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

L. Rodríguez-Santiago, M. Sodupe, Jean‐Didier Maréchal, 2017, Chemical science.