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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.
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 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.
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.
Y. Song, Guallar, V., and Baker, N. A., Molecular dynamics simulations of salicylate effects on the micro- and mesoscopic properties of a dipalmitoylphosphatidylcholine bilayer., Biochemistry, vol. 44, no. 41. pp. 13425-38, 2005.
A. Hosseini, Espona-Fiedler, M., Soto-Cerrato, V., Quesada, R., Pérez-Tomás, R., and Guallar, V., Molecular Interactions of Prodiginines with the BH3 Domain of Anti-Apoptotic Bcl-2 Family Members., PloS one, vol. 8, no. 2. p. e57562, 2013.
R. Takahashi, Monte Carlo Free Ligand Diffusion and Absolute Binding Free Energy Calculations, Molecular Kinetic 2013. Berlin, Germany. 2013.
R. Takahashi, Gil, V. íctorA., and Guallar, V., Monte Carlo Free Ligand Diffusion with Markov State Model Analysis and Absolute Binding Free Energy Calculations, Journal of Chemical Theory and Computation, vol. 10. pp. 282-288, 2014.
V. Guallar, PELE: Low Cost Protein-Ligand Dynamics and Induced Fit, Structural & Computational Chemistry, Discovery Congress Chemistry, Munich (Germany) . 2012.
A. Madadkar-Sobhani and Guallar, V., PELE web server: atomistic study of biomolecular systems at your fingertips., Nucleic acids research, vol. 41, no. Web Server issue. pp. W322-8, 2013.
V. Guallar, Baik, M. - H., Lippard, S. J., and Friesner, R. A., Peripheral heme substituents control the hydrogen-atom abstraction chemistry in cytochromes P450., Proceedings of the National Academy of Sciences of the United States of America, vol. 100, no. 12. pp. 6998-7002, 2003.
Z. Pipirou, Guallar, V., Basran, J., Metcalfe, C. L., Murphy, E. J., Bottrill, A. R., Mistry, S. C., and Raven, E. L., Peroxide-dependent formation of a covalent link between Trp51 and the heme in cytochrome c peroxidase., Biochemistry, vol. 48, no. 16. pp. 3593-9, 2009.
V. Guallar, Harris, D. L., Batista, V. S., and Miller, W. H., Proton-transfer dynamics in the activation of cytochrome P450eryF., Journal of the American Chemical Society, vol. 124, no. 7. pp. 1430-7, 2002.
V. Alejandro Gil and Guallar, V., pyProCT: Automated Cluster Analysis for Structural Bioinformatics, Journal of Chemical Theory and Computation. p. null, 2014.
V. Guallar, QM and MM methods: Obtaining an electronic and atomic view of nature, 2nd Synthetic Biology Minisymposium, National University of Singapore, Singapor. 2nd Synthetic Biology Minisymposium, Singapore , 2013.
V. Guallar and Wallrapp, F., QM/MM methods: looking inside heme proteins biochemistry., Biophysical chemistry, vol. 149, no. 1-2. pp. 1-11, 2010.