| 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 | 154 | 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 | 149 | 2012 |
| 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 | 96 | 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 | 93 | 2011 |
| 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 | 86 | 2003 |
| 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 | 63 | 2008 |
| 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 | 62 | 2014 |
| 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 | 59 | 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 | 55 | 2012 |
| What is the mechanism of formation of hydroxyaluminosilicates? J Beardmore, X Lopez, JI Mujika, C Exley Scientific reports 6 (1), 30913, 2016 | 52 | 2016 |
| 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 | 45 | 2013 |
| Aluminum's preferential binding site in proteins: sidechain of amino acids versus backbone interactions JI Mujika, G Dalla Torre, E Formoso, R Grande-Aztatzi, SJ Grabowski, ... Journal of inorganic biochemistry 181, 111-116, 2018 | 41 | 2018 |
| 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 | 40 | 2011 |
| 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 | 38 | 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 | 33 | 2009 |
| 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 | 31 | 2017 |
| 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 | 31 | 2006 |
| 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 | 30 | 2012 |
| · 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 | 25 | 2015 |
| 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, 477-484, 2011 | 25 | 2011 |
