Publications

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2007
Alcantara, R.E., Xu, C., Spiro, T.G. & Guallar, V. A quantum-chemical picture of hemoglobin affinity. Proceedings of the National Academy of Sciences of the United States of America 104, 18451-5 (2007).
2008
Wallrapp, F., Masone, D. & Guallar, V. Electron transfer in the P450cam/PDX complex. The QM/MM e-pathway. The journal of physical chemistry. A 112, 12989-94 (2008).
Guallar, V. Heme electron transfer in peroxidases: the propionate e-pathway. The journal of physical chemistry. B 112, 13460-4 (2008).
Guallar, V. & Wallrapp, F. Mapping protein electron transfer pathways with QM/MM methods. Journal of the Royal Society, Interface / the Royal Society 5 Suppl 3, S233-9 (2008).
Martí, M.A., Bidon-Chanal, A., Crespo, A., Yeh, S.-R., Guallar, V., Luque, F.J. & Estrin, D.A. Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N. Journal of the American Chemical Society 130, 1688-93 (2008).
Wang, Q., Xia, J., Guallar, V., Krilov, G. & 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 105, 16918-23 (2008).
Marti, M.A., Capece, L., Bidon-Chanal, A., Crespo, A., Guallar, V., Luque, F.J. & Estrin, D.A. Nitric oxide reactivity with globins as investigated through computer simulation. Methods in enzymology 437, 477-98 (2008).
2011
Lucas, F.M., Rousseau, D.L. & Guallar, V. Electron transfer pathways in cytochrome c oxidase. Biochimica et biophysica acta 1807, 1305-13 (2011).
Masone, D., Cabeza de Vaca, I., Pons, C., Recio, J.F. & Guallar, V. H-bond network optimization in protein-protein complexes: Are all-atom force field scores enough?. Proteins (2011).doi:10.1002/prot.23239
Hernández-Ortega, A., Lucas, F., Ferreira, P., Medina, M., Guallar, V. & 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 286, 41105-14 (2011).
Cossins, B.P., Jacobson, M.P. & Guallar, V. A new view of the bacterial cytosol environment. PLoS computational biology 7, e1002066 (2011).
Daskalakis, V., Farantos, S.C., Guallar, V. & Varotsis, C. Regulation of electron and proton transfer by the protein matrix of cytochrome c oxidase. The journal of physical chemistry. B 115, 3648-55 (2011).
Hernández-Ortega, A., Borrelli, K., Ferreira, P., Medina, M., Martínez, A.T. & Guallar, V. Substrate diffusion and oxidation in GMC oxidoreductases: an experimental and computational study on fungal aryl-alcohol oxidase. The Biochemical journal 436, 341-50 (2011).
2012
Lucas, F.M. & Guallar, V. An atomistic view on human hemoglobin carbon monoxide migration processes. Biophysical journal 102, 887-96 (2012).
Cossins, B.P., Hosseini, A. & Guallar, V. Exploration of Protein Conformational Change with PELE and Meta-Dynamics. Journal of Chemical Theory and Computation 8, 959-965 (2012).
Masone, D., Cabeza de Vaca, I., Pons, C., Fernández-Recio, J. & Guallar, V. H-bond network optimization in protein-protein complexes: are all-atom force field scores enough?. Proteins 80, 818-24 (2012).
Espona-Fiedler, M., Soto-Cerrato, V., Hosseini, A., Lizcano, J.M., Guallar, V., Quesada, R., Gao, T. & Pérez-Tomás, R. Identification of dual mTORC1 and mTORC2 inhibitors in melanoma cells: Prodigiosin vs. obatoclax. Biochemical pharmacology 83, 489-96 (2012).
Hernández-Ortega, A., Lucas, F., Ferreira, P., Medina, M., Guallar, V. & Martínez, A.T. Role of active site histidines in the two half-reactions of the aryl-alcohol oxidase catalytic cycle. Biochemistry 51, 6595-608 (2012).
Hernández-Ortega, A., Ferreira, P., Merino, P., Medina, M., Guallar, V. & Martínez, A.T. Stereoselective Hydride Transfer by Aryl-Alcohol Oxidase, a Member of the GMC Superfamily. Chembiochem : a European journal of chemical biology (2012).doi:10.1002/cbic.201100709
Yu, M.A., Egawa, T., Shinzawa-Itoh, K., Yoshikawa, S., Guallar, V., Yeh, S.-R., Rousseau, D.L. & Gerfen, G.J. Two tyrosyl radicals stabilize high oxidation States in cytochrome C oxidase for efficient energy conservation and proton translocation. Journal of the American Chemical Society 134, 4753-61 (2012).
Lucas, F., Masone, D., Saen-oon, S., Wallrapp, F. & Guallar, V. Using QM/MM Methods for the Exploration of Electron Transfer Pathways. Current Inorganic Chemistry 2, 263-272 (2012).
2013
Spyrakis, F., Lucas, F., Bidon-Chanal, A., Viappiani, C., Guallar, V. & Luque, J.F. Comparative analysis of inner cavities and ligand migration in non-symbiotic AHb1 and AHb2. Biochimica et biophysica acta (2013).doi:10.1016/j.bbapap.2013.04.003
Rao, S., Raj, S., Cossins, B., Marro, M., Guallar, V. & Petrov, D. Direct observation of single DNA structural alterations at low forces with surface-enhanced Raman scattering. Biophysical journal 104, 156-62 (2013).
Saen-oon, S., Lucas, M.F. & Guallar, V. Electron transfer in proteins: theory, applications and future perspectives. Physical chemistry chemical physics : PCCP 15, 15271-85 (2013).
Miki, Y., Pogni, R., Acebes, S., Lucas, F., Fernández-Fueyo, E., Baratto, M.C., Fernández, M.I., de Los Ríos, V., Ruiz-Dueñas, F.J., Sinicropi, A., Basosi, R., Hammel, K.E., Guallar, V. & Martínez, A.T. Formation of a tyrosine adduct involved in lignin degradation by Trametopsis cervina lignin peroxidase: a novel peroxidase activation mechanism. The Biochemical journal 452, 575-84 (2013).
Wallrapp, F.H., Voityuk, A.A. & Guallar, V. In-silico assessment of protein-protein electron transfer. a case study: cytochrome c peroxidase--cytochrome c. PLoS computational biology 9, e1002990 (2013).
Hosseini, A., Espona-Fiedler, M., Soto-Cerrato, V., Quesada, R., Pérez-Tomás, R. & Guallar, V. Molecular Interactions of Prodiginines with the BH3 Domain of Anti-Apoptotic Bcl-2 Family Members. PloS one 8, e57562 (2013).
Madadkar-Sobhani, A. & Guallar, V. PELE web server: atomistic study of biomolecular systems at your fingertips. Nucleic acids research 41, W322-8 (2013).
Valdés, J.J., Schwarz, A., Cabeza de Vaca, I., Calvo, E., Pedra, J.H.F., Guallar, V. & Kotsyfakis, M. Tryptogalinin is a tick Kunitz serine protease inhibitor with a unique intrinsic disorder. PloS one 8, e62562 (2013).