Publications

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2012
Taboureau, O., Baell, J.B., Fernández-Recio, J. & Villoutreix, B.O. Established and emerging trends in computational drug discovery in the structural genomics era. Chemistry & biology 19, 29-41 (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).
Fernandez-Recio, J. & Verma, C. Theory and simulation: complexity and emergence. Current opinion in structural biology 22, 127-9 (2012).
2011
Solernou, A. & Fernández-Recio, J. pyDockCG: new coarse-grained potential for protein-protein docking. The journal of physical chemistry. B 115, 6032-9 (2011).
2010
Borrelli, K., Cossins, B.P. & Guallar, V. Exploring hierarchical refinement techniques for induced fit docking with protein and ligand flexibility. Journal of computational chemistry 31, 1224-35 (2010).
2009
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).
Lama, A., Pawaria, S., Bidon-Chanal, A., Anand, A., Gelpí, J.L., Arya, S., Martí, M., Estrin, D.A., Luque, F.J. & Dikshit, K.L. Role of Pre-A motif in nitric oxide scavenging by truncated hemoglobin, HbN, of Mycobacterium tuberculosis. The Journal of biological chemistry 284, 14457-68 (2009).
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).
2005
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).
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).
2002
Guallar, V., Harris, D.L., Batista, V.S. & Miller, W.H. Proton-transfer dynamics in the activation of cytochrome P450eryF. Journal of the American Chemical Society 124, 1430-7 (2002).