Publications

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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).
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
Rao, S., Bálint, S., Cossins, B.P., Guallar, V. & Petrov, D. Raman study of mechanically induced oxygenation state transition of red blood cells using optical tweezers. Biophysical journal 96, 209-16 (2009).
2008
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).
2006
Small, Y.A., Guallar, V., Soudackov, A.V. & Hammes-Schiffer, S. Hydrogen bonding pathways in human dihydroorotate dehydrogenase. The journal of physical chemistry. B 110, 19704-10 (2006).
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., Gherman, B.F., Miller, W.H., Lippard, S.J. & Friesner, R.A. Dynamics of alkane hydroxylation at the non-heme diiron center in methane monooxygenase. Journal of the American Chemical Society 124, 3377-84 (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).