Jon Mujika
Jon Mujika
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Water-promoted hydrolysis of a highly twisted amide: Rate acceleration caused by the twist of the amide bond
JI Mujika, JM Mercero, X Lopez
Journal of the American Chemical Society 127 (12), 4445-4453, 2005
Pro-oxidant activity of aluminum: promoting the Fenton reaction by reducing Fe (III) to Fe (II)
F Ruipérez, JI Mujika, JM Ugalde, C Exley, X Lopez
Journal of inorganic biochemistry 117, 118-123, 2012
Alkaline hydrolysis of amide bonds: effect of bond twist and nitrogen pyramidalization
X Lopez, JI Mujika, GM Blackburn, M Karplus
The Journal of Physical Chemistry A 107 (13), 2304-2315, 2003
Resonance structures of the amide bond: The advantages of planarity
JI Mujika, JM Matxain, LA Eriksson, X Lopez
Chemistry–A European Journal 12 (27), 7215-7224, 2006
Pro-oxidant activity of aluminum: stabilization of the aluminum superoxide radical ion
JI Mujika, F Ruipérez, I Infante, JM Ugalde, C Exley, X Lopez
The Journal of Physical Chemistry A 115 (24), 6717-6723, 2011
Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds
K Senthilkumar, JI Mujika, KE Ranaghan, FR Manby, AJ Mulholland, ...
Journal of the Royal Society Interface 5 (suppl_3), 207-216, 2008
A Theoretical Evaluation of the pKa for Twisted Amides Using Density Functional Theory and Dielectric Continuum Methods
JI Mujika, JM Mercero, X Lopez
The Journal of Physical Chemistry A 107 (31), 6099-6107, 2003
Molecular dynamics simulations of iron-and aluminum-loaded serum transferrin: protonation of Tyr188 is necessary to prompt metal release
JI Mujika, B Escribano, E Akhmatskaya, JM Ugalde, X Lopez
Biochemistry 51 (35), 7017-7027, 2012
QM/MM study on the mechanism of peptide hydrolysis by carboxypeptidase A
MWY Szeto, JI Mujika, J Zurek, AJ Mulholland, JN Harvey
Journal of Molecular Structure: THEOCHEM 898 (1-3), 106-114, 2009
Computational Study on the Attack of .OH Radicals on Aromatic Amino Acids
JI Mujika, J Uranga, JM Matxain
Chemistry–A European Journal 19 (21), 6862-6873, 2013
Aluminium in biological environments: a computational approach
JI Mujika, E Rezabal, JM Mercero, F Ruipérez, D Costa, JM Ugalde, ...
Computational and structural biotechnology journal 9 (15), e201403002, 2014
Mechanism of C-terminal intein cleavage in protein splicing from QM/MM molecular dynamics simulations
JI Mujika, X Lopez, AJ Mulholland
Organic & biomolecular chemistry 10 (6), 1207-1218, 2012
Reaction mechanism of the acidic hydrolysis of highly twisted amides: Rate acceleration caused by the twist of the amide bond
JI Mujika, E Formoso, JM Mercero, X Lopez
The Journal of Physical Chemistry B 110 (30), 15000-15011, 2006
A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH
JI Mujika, X López, E Rezabal, R Castillo, S Marti, V Moliner, JM Ugalde
Journal of inorganic biochemistry 105 (11), 1446-1456, 2011
Aluminum speciation in biological environments. The deprotonation of free and aluminum bound citrate in aqueous solution
JI Mujika, JM Ugalde, X Lopez
Physical chemistry chemical physics 14 (36), 12465-12475, 2012
What is the mechanism of formation of hydroxyaluminosilicates?
J Beardmore, X Lopez, JI Mujika, C Exley
Scientific reports 6 (1), 1-8, 2016
Computational evaluation of pK a for oxygenated side chain containing amino acids interacting with Aluminum
JI Mujika, JM Ugalde, X Lopez
Theoretical Chemistry Accounts 128 (4), 477-484, 2011
Elucidating the 3D structures of Al (iii)–Aβ complexes: a template free strategy based on the pre-organization hypothesis
JI Mujika, JRG Pedregal, X Lopez, JM Ugalde, L Rodríguez-Santiago, ...
Chemical science 8 (7), 5041-5049, 2017
Modeling protein splicing: reaction pathway for C-terminal splice and intein scission
JI Mujika, X Lopez, AJ Mulholland
The journal of physical chemistry B 113 (16), 5607-5616, 2009
· OH Oxidation Toward S-and OH-Containing Amino Acids
J Uranga, JI Mujika, JM Matxain
The Journal of Physical Chemistry B 119 (50), 15430-15442, 2015
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