Publications

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2011
Lucas, F.M., Rousseau, D.L. & Guallar, V. Electron transfer pathways in cytochrome c oxidase. Biochimica et biophysica acta 1807, 1305-13 (2011).
Daskalakis, V., Farantos, S.C., Guallar, V. & Varotsis, C. Regulation of electron and proton transfer by the protein matrix of cytochrome c oxidase. The journal of physical chemistry. B 115, 3648-55 (2011).
2010
Guallar, V. & Wallrapp, F. QM/MM methods: looking inside heme proteins biochemistry. Biophysical chemistry 149, 1-11 (2010).
2009
Pipirou, Z., Guallar, V., Basran, J., Metcalfe, C.L., Murphy, E.J., Bottrill, A.R., Mistry, S.C. & Raven, E.L. Peroxide-dependent formation of a covalent link between Trp51 and the heme in cytochrome c peroxidase. Biochemistry 48, 3593-9 (2009).
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).
Guallar, V. Heme electron transfer in peroxidases: the propionate e-pathway. The journal of physical chemistry. B 112, 13460-4 (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).
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).
2007
Alcantara, R.E., Xu, C., Spiro, T.G. & Guallar, V. A quantum-chemical picture of hemoglobin affinity. Proceedings of the National Academy of Sciences of the United States of America 104, 18451-5 (2007).
2006
Altun, A., Guallar, V., Friesner, R.A., Shaik, S. & Thiel, W. The effect of heme environment on the hydrogen abstraction reaction of camphor in P450cam catalysis: a QM/MM study. Journal of the American Chemical Society 128, 3924-5 (2006).
Guallar, V. & Olsen, B. The role of the heme propionates in heme biochemistry. Journal of inorganic biochemistry 100, 755-60 (2006).
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).