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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).
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. et al. Identification of dual mTORC1 and mTORC2 inhibitors in melanoma cells: Prodigiosin vs. obatoclax. Biochemical pharmacology 83, 489-96 (2012).
Hernández-Ortega, A. et al. 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. et al. 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. et al. 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).
Spyrakis, F. et al. 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. et al. 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. et al. 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. et al. 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).
Guallar, V. QM and MM methods: Obtaining an electronic and atomic view of nature. (2013).
Valdés, J. J. et al. Tryptogalinin is a tick Kunitz serine protease inhibitor with a unique intrinsic disorder. PloS one 8, e62562 (2013).