Dr. Jon I. Mujika

Postdoctoral Fellow


Contact Details

Address: Kimika Fakultatea, University of the Basque Country

P,K. 1072, 20080 Donostia, Basque Country

Phone: +34 943015341

Email: joni.mujika_at_ehu.eus

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

  • 2016-2019: postdoctoral position in Donostia International Physics Center (DIPC) in San Sebastian.
  • 2009-2016: 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. Mujika, J. I., Dalla Torre, G., Lachowicz, J. I., Lopez X., “In silico design of mimosine containing peptides as new efficient chelators of aluminum”, RSC advances, 2019, vol 9, pp 7688-7697
  2. Dalla Torre, G., Mujika, J. I., Lachowicz, J. I., Ramos, M. J., Lopez X., “The interaction of aluminum with catecholamine-based neurotransmitters: can the formation of these species be considered a potential risk factor for neurodegenerative diseases?”, Dalton Transactions, 2019, vol 48, pp 6003-6018
  3. Dalla Torre, G. Mujika, J. I., Formoso, E., Matito, E., Ramos, M. J., Lopez X., “Tuning the affinity of catechols and salicylic acids towards Al (III): characterization of Al–chelator interactions”, 2018, vol 47, pp 9592-9607
  4. Mujika, J. I., Dalla Torre, G., Lopez, X. “Aluminum and Fenton reaction: how can the reaction be modulated by speciation? A computational study using citrate as a test case”, Phys. Chem. Chem. Phys., 2018, vol 20, pp 16256-16265
  5. Uranga, J., Mujika, J. I., Grande-Aztatzi, R., Matxain, J. M. “Oxidation of Acid, Base and Amide Side Chain Amino Acid Derivatives Via Hydroxyl Radical”, J. Phys. Chem., 2018, vol 122, pp 194956-4971
  6. Mujika, J. I., Dalla Torre, G., Formoso, E., Grande-Aztatzi, R., Grabowski, S. J., Exley, C., Lopez, X. “Aluminum’s preferential binding site in proteins: Sidechain of amino acids versus backbone interactions”, J. Inorg. Biochem., 2018, vol. 181, pp. 111-116
  7. Jitonnom, J., Mujika, J. I., van der Kamp, M. W., Mulholland, A. J., “QM/MM Simulations Identify the Ring-Opening Mechanism of Creatininase”, Biochemistry, 2017, vol. 56, pp 6377–6388
  8. Mujika, J. I., Lopez, X. “Unveiling the Catalytic Role of B-Block Histidine in the N-S Acyl Shift Step of Protein Splicing”, J. Phys. Chem. B, 2017, vol. 121, pp. 7786–7796
  9. Mujika, J. I., Rodriguez-Guerra, J., Lopez, X., Ugalde, J. M., Rodriguez-Santiago L., Sodupe, M., Maréchal, J. D., “Elucidating the 3D structures of Al(III)-Aβ complexes: a template free strategy based on the pre-organization hypothesis”, Chem. Sci., 2017, vol. 8, pp. 5041-5049
  10. Uranga, J., Lakuntza, O., Ramos Cordoba, E., Matxain, J. M., Mujika, J. I. , “Computational Study of Radical Initiated Protein Backbone Homolytic Dissociation on All Natural Amino Acids“, Phys. Chem. Chem. Phys., 2016, vol 18,  pp 30972 – 30981.
  11. Beardmore, J., Lopez, X., Mujika, J. I., Exley, C. “What is the mechanism of formation of hydroxyaluminosilicates?“, Sci. Rep., 2016, vol 6, pp 30913.
  12. 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, vol 32, pp 5434–5444.
  13. 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, vol 18, pp 7197-7207
  14. Uranga, J., Mujika, J. I. and Matxain, J. M. “·OH Oxidation Towards S- and OH- Containing Amino Acids”, J. Phys. Chem. B. 2015, vol 119, pp 15430–15442
  15. 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, vol 152, pp 139-146.
  16. Luque, N., Mujika, J. I., Formoso, E., and Lopez,. X. “Aluminum interaction with 2-3-diphosphoglyceric acid. A computational study”, RSC Adv. 2015, vol 5, pp 63874-63881
  17. 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, vol 5, pp 44282-44290
  18. 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, vol 9, pp 1-13
  19. 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 ”, Phys. Chem. Chem. Phys., 2014, vol 16, pp 20107-20119
  20. Mujika, J. I., Ugalde, J. M. and Lopez, X. “Aluminum Interaction with Glutamate and α-Ketoglutarate. A Computational Study”, J. Phys. Chem. B, 2014, vol 118, pp 6680–6686
  21. Mujika J.I., Uranga J., Matxain J. M. “Computational study on the attack of OH radical onto aromatic amino acids” Chem. Eur. J., 2013, vol 19, pp 6862-6873
  22. Escribano B., Akhmatskaya E., Mujika J.I. “Combining stochastic and deterministic approaches within high efficiency molecular simulations” Cent. Eur. J. Math., 2013, vol 11, pp 787-799
  23. Mujika, J. I., Matxain, J. M. “Theoretical study of the pH-dependent antioxidant properties of vitamin C“, J. Mol. Model., 2013,vol 19, pp 1945-1952.
  24. Mujika J.I., Lopez X. “Protein Splicing” Encyclopedia of Biophysics, 2013, DOI 10.1007/978-3-642-16712-6
  25. Mujika J.I., Lopez X. “Carboxypeptidase A” Encyclopedia of Biophysics, 2013, DOI 10.1007/978-3-642-16712-6
  26. 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, vol 117, pp 118-123
  27. 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 Release” Biochemistry, 2012, vol 51, pp 7017-7027
  28. Mujika J.I., Ugalde J. M. Lopez X. “Aluminum speciation in biological environments. The deprotonation of free and aluminum bound citrate in aqueous solutions” Phys. Chem. Chem. Phys., 2012, vol 14, pp 12465-12475
  29. 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, vol 10, pp 1207-1218
  30. 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, vol 105, pp 1446-1456
  31. 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, vol 115, pp 6717-6723
  32. 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, vol 128, pp 477-484
  33. Mujika J.I., Mulholland A. J., Harvey J. N., “Computational Inorganic and Bioinorganic Chemistry” in “The Encyclopedia of Inorganic Chemistry”, published by Wiley, 2011. Title: “Computational Methods: Modelling of Reactivity in Zn-Containing Enzymes”
  34. 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, vol 113, pp 5607-5616
  35. 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, vol 898, pp 106-114
  36. 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, vol 5, pp 207-216
  37. Mujika J.I., Matxain J.M., Eriksson L.A., Lopez, X. “Resonance structures of the amide bond: The advantages of planarity“ Chemistry: a European Journal, 2006, vol 12, pp 7215-7224
  38. 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, vol 110, pp 15000-15011
  39. 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, vol 27, pp 4445-4453
  40. 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, vol 295, pp 175-184
  41. 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. A, 2003, vol 107, pp 6099-6107
  42. 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. A, 2003, vol 107, pp 2304-2315