Publications

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2012
Grosdidier, S., Carbó, L.R., Buzón, V., Brooke, G., Nguyen, P., Baxter, J.D., Bevan, C., Webb, P., Estébanez-Perpiñá, E. & Fernández-Recio, J. Allosteric conversation in the androgen receptor ligand-binding domain surfaces. Molecular endocrinology (Baltimore, Md.) 26, 1078-90 (2012).
Masone, D., Cabeza de Vaca, I., Pons, C., Fernandez-Recio, J. & Guallar, V. H-bond network optimization in protein-protein complexes: are all-atom force field scores enough?. Proteins 80, 818-24 (2012).
Pérez-Cano, L., Jiménez-García, B. & Fernández-Recio, J. A protein-RNA docking benchmark (II): extended set from experimental and homology modeling data. Proteins 80, 1872-82 (2012).
2011
Kowalczyk, L., Ratera, M., Paladino, A., Bartoccioni, P., Errasti-Murugarren, E., Valencia, E., Portella, G., Bial, S., Zorzano, A., Fita, I., Orozco, M., Carpena, X., Vázquez-Ibar, J.L. & Palacín, M. Molecular basis of substrate-induced permeation by an amino acid antiporter. Proceedings of the National Academy of Sciences of the United States of America 108, 3935-40 (2011).
Naganathan, A.N. & Orozco, M. The native ensemble and folding of a protein molten-globule: functional consequence of downhill folding. Journal of the American Chemical Society 133, 12154-61 (2011).
Stein, A., Rueda, M., Panjkovich, A., Orozco, M. & Aloy, P. A systematic study of the energetics involved in structural changes upon association and connectivity in protein interaction networks. Structure (London, England : 1993) 19, 881-9 (2011).
2010
Meyer, T., D'Abramo, M., Hospital, A., Rueda, M., Ferrer-Costa, C., Pérez, A., Carrillo, O., Camps, J., Fenollosa, C., Repchevsky, D., Gelpí, J.L. & Orozco, M. MoDEL (Molecular Dynamics Extended Library): a database of atomistic molecular dynamics trajectories. Structure (London, England : 1993) 18, 1399-409 (2010).
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).
2004
Guallar, V., Jacobson, M., McDermott, A. & Friesner, R.A. Computational modeling of the catalytic reaction in triosephosphate isomerase. Journal of molecular biology 337, 227-39 (2004).
2003
Guallar, V., Baik, M.-H., Lippard, S.J. & 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 100, 6998-7002 (2003).