Kimika Teorikoa

Contact Details

Jon Uranga Barandiaran

• Chemistry degree (Euskal Herriko Unibertsitatea), 2012.
• Bachelor project in computational modelling (Lunds Universitet), 2012.
• European Master Theoretical Chemistry and Computational Modelling (Universidad Autónoma de Madrid), 2014.
• Master project in computational modelling (Katholieke Universiteit Leuven), 2014. http://www.ehu.eus/sgi/ARCHIVOS/liburua.pdf
• 3 months visiting PhD student, Darrin M. York lab. Rutgers University, NJ, USA.

Conferences and Workshops

• ZCAM, European School on Molecular Excited States, Zaragoza, 2013.
• ZCAM, EMTCCM School on Theoretical Solid State, Zaragoza, 2013.
• Poster presentation: TheoBio2013, Göteborg, Sweden. https://www.ehu.eus/chemistry/theory/wordpress/wp-content/uploads/Uranga_theobio.pdf
• Oral communication: TheoBio2015, Cagliari, Italy. https://www.ehu.eus/chemistry/theory/wordpress/wp-content/uploads/Presentation_TheoBio.pdf
• Workshop on the molecular dynamics software package AMBER, NSCCS, Imperial College, London, England. 2015.
• Workshop on Computation of Electronic Excited States, Donostia, 2015.
• Oral communication: 4th Workshop on Theoretical Chemistry and Computational Modelling, Madrid, 2015.
• Poster presentation: Espa2016, Castelló de la Plana, Spain. Uranga_ESP2016
• Poster presentation: Dynapeutics Summer school, 2016, Donostia.

Publication List

1. J.M. Matxain, M. Piris, J. Uranga, X. Lopez, G. Merino, J.M. Ugalde, “The nature of chemical bonds from PNOF5 Calculations”, Chemphyschem. (2012), 13, 2297–2303. DOI: 10.1002/cphc.201200205
2. J. Uranga, P. Mikulskis , S. Genheden , U. Ryde, “Can the protonation of histidine residues be determined from molecular dynamics simulations?”, Computational and Theoretical Chemistry. (2012), 1000, 75-84. DOI:10.1016/j.comptc.2012.09.025
3. J.I. Mujika, J. Uranga, J.M. Matxain, “Computational study on the attack of · OH radicals attack on aromatic amino acids”, Chemistry a European journal. (2013), 19, 6862–6873. DOI: 10.1002/chem.201203862
4. J. Uranga, J. I. Mujika, J. M. Matxain, “·OH Oxidation Towards S- and OH- Containing Amino Acids”, J. Phys. Chem. B. vol. 119, pp 15430–15442 (2015). DOI: 10.1021/acs.jpcb.5b09825
5. J. Uranga, O. Lakuntza, E. Ramos-Cordoba, J. M. Matxain, J. I. Mujika, “Computational Study of Radical Initiated Protein Backbone Homolytic Dissociation on All Natural Amino Acids”, PCCP. DOI: 10.1039/C6CP06529E
6. J. Uranga, J. M. Matxain, X. Lopez, J. M. Ugalde, D. Casanova, “Photosensitization mechanism of Cu(II) porphyrins”, PCCP. DOI:  10.1039/C7CP03319B
7. F. Manzoni, J. Uranga, S. Genhenden, U. Ryde, “Can System Truncation Speed up Ligand-Binding Calculations with Periodic Free-Energy Simulations?”, J. Chem. Inf. Model. DOI: 10.1021/acs.jcim.7b00324