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Guallar, V. & Borrelli, K. A binding mechanism in protein-nucleotide interactions: implication for U1A RNA binding. Proceedings of the National Academy of Sciences of the United States of America 102, 3954-9 (2005).
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).
Guallar, V., Jarzecki, A.A., Friesner, R.A. & Spiro, T.G. Modeling of ligation-induced helix/loop displacements in myoglobin: toward an understanding of hemoglobin allostery. Journal of the American Chemical Society 128, 5427-35 (2006).
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).
Song, Y., Guallar, V. & Baker, N.A. Molecular dynamics simulations of salicylate effects on the micro- and mesoscopic properties of a dipalmitoylphosphatidylcholine bilayer. Biochemistry 44, 13425-38 (2005).
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).