Postdoctoral Fellow

Contact Details

Address: Kimika Fakultatea, University of the Basque Country

P,K. 1072, 20080 Donostia, Basque Country

Phone: +34 943015341


Main Research Interest

  • Investigation of aluminum in biological systems.
  • Computational study of protein splicing process.
  • ROS attack in proteins.
  • Study of enzymatic reactions.
  • Free volume characterization in lipid membrane models.

Scientific Career

  • 2009-today: postdoctoral position in the Theoretical Chemistry Group at the University of the Basque Country in San Sebastian.
  • 2006-2009: postdoctoral position in the group of Adrian J. Mulholland in the University of Bristol.
  • 2000-2005: PhD position in the Theoretical Chemistry Group at the University of the Basque Country in San Sebastian.

Publication List

  1. J. Jitonnom, J. I. Mujika, M. W. van der Kamp, A. J. Mulholland, “QM/MM Simulations Identify the Ring-Opening Mechanism of Creatininase”, Biochemistry, vol. 56, pp 6377–6388 (2017), DOI: 10.1021/acs.biochem.7b01032
  2. J. I. Mujika, G. Dalla Torre, E. Formoso, R. Grande-Aztatzi, S. J. Grabowski, C. Exley, X. Lopez, “Aluminum’s preferential binding site in proteins: Sidechain of amino acids versus backbone interactions”, J. Inorg. Biochem., Published Online (2017), DOI: 10.1016/j.jinorgbio.2017.10.014
  3. J. I. Mujika, X. Lopez, “Unveiling the Catalytic Role of B-Block Histidine in the N-S Acyl Shift Step of Protein Splicing”, J. Phys. Chem. B, vol. 121, pp. 7786–7796 (2017), DOI: 10.1021/acs.jpcb.7b04276
  4. J. I. Mujika, J. Rodriguez-Guerra, X. Lopez, J. M. Ugalde, L. Rodriguez-Santiago, M. Sodupe, J. D. Maréchal, “Elucidating the 3D structures of Al(III)-Aβ complexes: a template free strategy based on the pre-organization hypothesis”, Chem. Sci., vol. 8, pp. 5041-5049 (2017), DOI: 10.1039/C7SC01296A
  5. J. Uranga, O. Lakuntza, E. Ramos Cordoba, J. M. Matxain, Jon I. Mujika, “Computational Study of Radical Initiated Protein Backbone Homolytic Dissociation on All Natural Amino Acids“, Phys. Chem. Chem. Phys., 2016, 18, 30972 – 30981.
  6. Beardmore, J., Lopez, X., Mujika, J. I., Exley, C. “What is the mechanism of formation of hydroxyaluminosilicates?“, Sci. Rep. 2016, 6, 30913.
  7. García-Arribas, A. B., Axpe, E., Mujika, J. I., Mérida, D., Busto, J.V., Sot, J., Alonso, A., Lopez, X., García, J. A., Ugalde, J. M., Plazaola, F., Goñi, F. M. “Cholesterol-Ceramide Interactions in Phospholipid and Sphingolipid Bilayers as Observed by Positron Annhilation Lifetime Spectroscopy and Molecular Dynamics Simulations“, Langmuir, 2016, 32, 5434–5444.
  8. Grande-Aztatzi, R., Formoso, E., Mujika, J. I., Ugalde, J. M., Lopez, X. “Phosphorylation Promotes Al(III) Binding to Proteins: GEGEGSGG as a case study”, Phys. Chem. Chem. Phys. 2016, 18, 7197-7207
  9. Uranga, J., Mujika, J. I. and Matxain, J. M. “·OH Oxidation Towards S- and OH- Containing Amino Acids”, J. Phys. Chem. B. 2015, 119, 15430–15442
  10. Formoso, E., Mujika, J. I., S. J. Grabowski, S. J. and Lopez, X. “Aluminum and its effect in the equilibrium between folded/unfolded conformation of NADH”, J. Inorg. Biochem. 2015, 152, 139-146.
  11. Luque, N., Mujika, J. I., Formoso, E., and Lopez,. X. “Aluminum interaction with 2-3-diphosphoglyceric acid. A computational study”, RSC Adv. 2015, 5, 63874-63881
  12. Axpe, E., García-Arribas, A. B., Mujika, J. I., Merida, D., Alonso, A., Lopez, X., Garcia, J. A., Ugalde, J. M., Goni, F. M., Plazaola, F. “Ceramide increases free volume voids in DPPC membranes”, RSC Adv. 2015, 5, 44282-44290
  13. Mujika, J. I., Rezabal, E., Mercero, J. M., Ruipérez, F., Costa, D., Ugalde, J. M. and Lopez, X. “Aluminum in Biological Environments. A Computational Approach”, Comput. Struct. Biotechnol. J., 2014, 9, 1-13
  14. Luque, N. B., Mujika, J. I., Rezabal, E., Ugalde, J. M. and Lopez, X. “Mapping the affinity of aluminum(III) for biophosphates: interaction mode and binding affinity in 1 : 1 complexes ”, PCCP, 2014, 16, 20107-20119
  15. Mujika, J. I., Ugalde, J. M. and Lopez, X. “Aluminum Interaction with Glutamate and α-Ketoglutarate. A Computational Study”, J. Phys. Chem. B, 2014, 118, 6680–6686

  16. Mujika J.I., Uranga J., Matxain J. M. “Computational study on the attack of OH radical onto aromatic amino acidsChem. Eur. J., 2013, 19,6862-6873
  17. Escribano B., Akhmatskaya E., Mujika J.I. “Combining stochastic and deterministic approaches within high efficiency molecular simulationsCent. Eur. J. Math., 2013, 11, p787-799
  18. Mujika, J. I., Matxain, J. M. “Theoretical study of the pH-dependent antioxidant properties of vitamin C“, J. Mol. Model., 2013,19, 1945-1952.
  19. Mujika J.I., Lopez X. “Protein Splicing” Encyclopedia of Biophysics, 2013, DOI 10.1007/978-3-642-16712-6
  20. Mujika J.I., Lopez X. “Carboxypeptidase A” Encyclopedia of Biophysics, 2013, DOI 10.1007/978-3-642-16712-6
  21. Ruipérez F., Mujika J. I., Ugalde J. M., Exley C., Lopez, X. “Pro-oxidant activity of Aluminum: Promoting the Fenton Reaction by reducing Fe(III) to Fe(II)J. Inorg. Biochem., 2012, 117, p118-123
  22. Mujika J. I.. Escribano B., Akhmatskaya E. Ugalde J. M. and Lopez X. “Molecular Dynamics Simulations of Iron- and Aluminum-Loaded Serum Transferrin: Protonation of Tyr188 Is Necessary To Prompt Metal ReleaseBiochemistry, 2012, 51, p7017-7027
  23. Mujika J.I., Ugalde J. M. Lopez X. “Aluminum speciation in biological environments. The deprotonation of free and aluminum bound citrate in aqueous solutionsPhys. Chem. Chem. Phys., 2012, 14, p12465-12475
  24. Mujika J.I., Lopez X., Mulholland A. J. “Mechanism of C-terminal intein cleavage in protein splicing from QM/MM molecular dynamics simulations” Org. Biomol. Chem., 2012, 10, p1207-1218
  25. Mujika J.I., Lopez, X., Rezabal, E., Castillo, R., Marti, S., Moliner, V., Ugalde, J. M. “A QM/MM study of the complexes formed by aluminum and iron with serum transferrin at neutral and acidic pH” J. Inorg. Biochem.., 2011, 105, p1446-1456
  26. Mujika J.I., Ruipérez, F., Infante, I., Ugalde, J. M., Exley, C., Lopez X. “Pro-oxidant activity of aluminum: stabilization of the aluminum superoxide radical ion” J. Phys. Chem. A, 2011, 115, p6717-6723
  27. Mujika J. I., Lopez X. Ugalde, J. “Computational evaluation of pKa for oxygenated side chain containing amino acids interacting with Aluminum “, Theor Chem Acc., 2011, 128, 477-484
  28. Mujika J.I., Mulholland A. J., Harvey J. N., “Computational Inorganic and Bioinorganic Chemistry” in “The Encyclopedia of Inorganic Chemistry”, published by Wiley (2009). Title: “Computational Methods: Modelling of Reactivity in Zn-Containing Enzymes”
  29. Mujika J.I., Lopez X., Mulholland A. J. “Modeling Protein Splicing: Reaction Pathway for C-Terminal Splice and Intein Scission” J. Phys. Chem. B, 2009, 113, p5607-5616
  30. Szeto M. W. Y, Mujika J. I., Zurek Y., Mulholland A. J., Harvey J. N. “QM/MM study on the mechanism of peptide hydrolysis by carboxypeptidase A”, J. Mol. Struct. (Theochem.), 2009, 898, p106-114
  31. Senthilkumar K., Mujika J. I., Ranaghan K. E., Manby F. R., Mulholland A. J., Harvey J. N. “Analysis of Polarization in QM/MM Modelling of Biologically Relevant Hydrogen Bonds”, J. R. Soc. Interface, (2008), 5, p 207-216
  32. Mujika J.I., Matxain J.M., Eriksson L.A., Lopez, X. Resonance structures of the amide bond: The advantages of planarityChemistry: a European Journal, 2006, 12, p7215-7224
  33. Mujika J.I., Formoso E., Mercero J.M., Lopez X. Reaction mechanism of the acidic hydrolysis of highly twisted amides: Rate acceleration caused by the twist of the amide bond”. J. Phys. Chem. B. 2006, 110, p15000-15011
  34. Mujika J.I., Mercero J.M., Lopez X. “Water-promoted hydrolysis of a highly twisted amide: Rate acceleration caused by the twist of the amide bond. J. Am. Chem. Soc.2005, 27, p4445-4453
  35. Mercero J.M., Mujika J.I., Matxain J.M., Lopez X., Ugalde J. M. “Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes. Chem. Physics. 2003, 295, p175-184
  36. Mujika J.I., Mercero J.M., Lopez X. “A theoretical evaluation of the pK(a) for twisted amides using density functional theory and dielectric continuum methods. J. Phys. Chem. A2003, 107, p6099-6107
  37. Lopez X., Mujika J.I., Blackburn G.M., Karplus, M. “Alkaline hydrolysis of amide bonds: Effect of bond twist and nitrogen pyramidalization”. J. Phys. Chem. A2003, 107, p2304-2315