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Fernandez-Recio, J. & Verma, C. Theory and simulation: complexity and emergence. Current opinion in structural biology 22, 127-9 (2012).
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Ayuso-Tejedor, S., García-Fandiño, R., Orozco, M., Sancho, J. & Bernadó, P. Structural analysis of an equilibrium folding intermediate in the apoflavodoxin native ensemble by small-angle X-ray scattering. Journal of molecular biology 406, 604-19 (2011).
R
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).
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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).
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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).
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).
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Guallar, V., Lu, C., Borrelli, K., Egawa, T. & Yeh, S.-R. Ligand migration in the truncated hemoglobin-II from Mycobacterium tuberculosis: the role of G8 tryptophan. The Journal of biological chemistry 284, 3106-16 (2009).
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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).
D
García-Fandiño, R., Bernadó, P., Ayuso-Tejedor, S., Sancho, J. & Orozco, M. Defining the nature of thermal intermediate in 3 state folding proteins: apoflavodoxin, a study case. PLoS computational biology 8, e1002647 (2012).