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F. M. Lucas, Cisplatin, still a long way to go, TACC-2012, Theory and Applications in Computational Chemistry. Pavia, Lombardia, Italy. 2012.
N. Bayó-Puxan, Rodríguez-Mias, R., Goldflam, M., Kotev, M., Ciudad, S., Hipolito, C. J., Varese, M., Suga, H., Campos-Olivas, R., Barril, X., Guallar, V., Teixidó, M., García, J., and Giralt, E., Combined Use of Oligopeptides, Fragment Libraries, and Natural Compounds: A Comprehensive Approach To Sample the Druggability of Vascular Endothelial Growth Factor, ChemMedChem. WILEY-VCH Verlag, pp. 928-939, 2015.
F. Spyrakis, Lucas, F., Bidon-Chanal, A., Viappiani, C., Guallar, V., and Luque, J. F., Comparative analysis of inner cavities and ligand migration in non-symbiotic AHb1 and AHb2., Biochimica et biophysica acta. 2013.
E. Monza, Computation and experiment meet together: a powerful approach to rational re-design of oxidoreductases, OxiZymes2014. Vienna, Austria . 2014.
V. Guallar, Jacobson, M., McDermott, A., and Friesner, R. A., Computational modeling of the catalytic reaction in triosephosphate isomerase., Journal of molecular biology, vol. 337, no. 1. pp. 227-39, 2004.
G. Andreotti, de Vaca, I. Cabeza, Poziello, A., Monti, M. Chiara, Guallar, V., and Cubellis, M. Vittoria, Conformational Response to Ligand Binding in Phosphomannomutase2 INSIGHTS INTO INBORN GLYCOSYLATION DISORDER, Journal of Biological Chemistry, vol. 289. American Society for Biochemistry and Molecular Biology, pp. 34900–34910, 2014.
S. Esteban-Martín, Fenwick, R. Bryn, AAdén, J. \, Cossins, B., Bertoncini, C. W., Guallar, V., Wolf-Watz, M., and Salvatella, X., Correlated Inter-Domain Motions in Adenylate Kinase, PLoS computational biology, vol. 10. Public Library of Science, p. e1003721, 2014.
V. Guallar, Coupling Protein Dynamics with Active Site Chemistry: a MM and QM tale, ICPP8 International Conference on Porphyrins and Phtalocyanines, Istanbul, Turkey. 2014.
V. Guallar and Friesner, R. A., Cytochrome P450CAM enzymatic catalysis cycle: a quantum mechanics/molecular mechanics study., Journal of the American Chemical Society, vol. 126, no. 27. pp. 8501-8, 2004.
A. Altun, Guallar, V., Friesner, R. A., Shaik, S., and Thiel, W., The effect of heme environment on the hydrogen abstraction reaction of camphor in P450cam catalysis: a QM/MM study., Journal of the American Chemical Society, vol. 128, no. 12. pp. 3924-5, 2006.
S. Saen-oon, Lucas, M. F., and Guallar, V., Electron transfer in proteins: theory, applications and future perspectives., Physical chemistry chemical physics : PCCP, vol. 15, no. 37. pp. 15271-85, 2013.
F. Wallrapp, Masone, D., and Guallar, V., Electron transfer in the P450cam/PDX complex. The QM/MM e-pathway., The journal of physical chemistry. A, vol. 112, no. 50. pp. 12989-94, 2008.
F. M. Lucas, Rousseau, D. L., and Guallar, V., Electron transfer pathways in cytochrome c oxidase., Biochimica et biophysica acta, vol. 1807, no. 10. pp. 1305-13, 2011.
B. P. Cossins, Hosseini, A., and Guallar, V., Exploration of Protein Conformational Change with PELE and Meta-Dynamics, Journal of Chemical Theory and Computation, vol. 8. pp. 959-965, 2012.
K. Borrelli, Cossins, B. P., and Guallar, V., Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility., Journal of computational chemistry, vol. 31, no. 6. pp. 1224-35, 2010.
M. Espona-Fiedler, Soto-Cerrato, V., Hosseini, A., Lizcano, J. M., Guallar, V., Quesada, R., Gao, T., and Pérez-Tomás, R., Identification of dual mTORC1 and mTORC2 inhibitors in melanoma cells: Prodigiosin vs. obatoclax., Biochemical pharmacology, vol. 83, no. 4. pp. 489-96, 2012.
A. E. Cho, Guallar, V., Berne, B. J., and Friesner, R. A., Importance of accurate charges in molecular docking: quantum mechanical/molecular mechanical (QM/MM) approach., Journal of computational chemistry, vol. 26, no. 9. pp. 915-31, 2005.
V. Sáez-Jiménez, Acebes, S., Guallar, V., Martínez, A. T., and Ruiz-Dueñas, F. J., Improving the Oxidative Stability of a High Redox Potential Fungal Peroxidase by Rational Design, PLOs One, vol. 10, no. 4. p. e0124750, 2015.
V. Guallar, Induced Fit Modelling with Monte Carlo techniques: protein Energy Landscape Exploration, 11th Structure based Drug design (SBDD), Boston (USA) . 2011.
E. Monza, M. Lucas, F., Camarero, S., Alejaldre, L. C., Martínez, A. T., and Guallar, V., Insights into Laccase Engineering from Molecular Simulations: Toward a Binding-Focused Strategy, Journal of Physical Chemistry Letters, vol. 6. American Chemical Society, pp. 1447-1453, 2015.
F. H. Wallrapp, Voityuk, A. A., and Guallar, V., In-silico assessment of protein-protein electron transfer. a case study: cytochrome c peroxidase--cytochrome c., PLoS computational biology, vol. 9, no. 3. p. e1002990, 2013.
V. Guallar, Mapping Complex Electron transfer in Proteins by Computational Tools. Real Sociedad Española de Quimica, Santander, 2013.
V. Guallar, Mapping Complex Electron transfer in Proteins by Computational Tools, 34 Reunión Bienal de la RSEQ, Santander, Spain . 2013.
V. Guallar, Mapping ligand dynamics pathways in globin systems , II International BIC Symposium, University of Canterbury, ChristChurch, New Zealand. 2012.
V. Guallar and Wallrapp, F., Mapping protein electron transfer pathways with QM/MM methods., Journal of the Royal Society, Interface / the Royal Society, vol. 5 Suppl 3. pp. S233-9, 2008.
M. A. Martí, Bidon-Chanal, A., Crespo, A., Yeh, S. - R., Guallar, V., Luque, F. J., and Estrin, D. A., Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N., Journal of the American Chemical Society, vol. 130, no. 5. pp. 1688-93, 2008.
Q. Wang, Xia, J., Guallar, V., Krilov, G., and Kantrowitz, E. R., Mechanism of thermal decomposition of carbamoyl phosphate and its stabilization by aspartate and ornithine transcarbamoylases., Proceedings of the National Academy of Sciences of the United States of America, vol. 105, no. 44. pp. 16918-23, 2008.
V. Guallar, Jarzecki, A. A., Friesner, R. A., and Spiro, T. G., Modeling of ligation-induced helix/loop displacements in myoglobin: toward an understanding of hemoglobin allostery., Journal of the American Chemical Society, vol. 128, no. 16. pp. 5427-35, 2006.
A. Hernández-Ortega, Lucas, F., Ferreira, P., Medina, M., Guallar, V., and Martínez, A. T., Modulating O2 reactivity in a fungal flavoenzyme: involvement of aryl-alcohol oxidase Phe-501 contiguous to catalytic histidine., The Journal of biological chemistry, vol. 286, no. 47. pp. 41105-14, 2011.
F. Lucas, Babot, E. D., Cañellas, M., del Rio, J. C., Kalum, L., Ullrich, R., Hofrichter, M., Guallar, V., Martínez, A. T., and Gutiérrez, A., Molecular determinants for selective C25-hydroxylation of vitamins D2 and D3 by fungal peroxygenases, Catal. Sci. Technol., vol. 6. The Royal Society of Chemistry, pp. 288-295, 2016.