Publications

Export 40 results:
Sort by: Author Title Type [ Year (Desc)]
Filters: Author is Guallar, Victor  [Clear All Filters]
2013
Rao, S., Raj, S., Cossins, B., Marro, M., Guallar, V. & Petrov, D. Direct observation of single DNA structural alterations at low forces with surface-enhanced Raman scattering. Biophysical journal 104, 156-62 (2013).
Hosseini, A., Espona-Fiedler, M., Soto-Cerrato, V., Quesada, R., Pérez-Tomás, R. & Guallar, V. Molecular Interactions of Prodiginines with the BH3 Domain of Anti-Apoptotic Bcl-2 Family Members. PloS one 8, e57562 (2013).
2012
Lucas, F.M. & Guallar, V. An atomistic view on human hemoglobin carbon monoxide migration processes. Biophysical journal 102, 887-96 (2012).
Cossins, B.P., Hosseini, A. & Guallar, V. Exploration of Protein Conformational Change with PELE and Meta-Dynamics. Journal of Chemical Theory and Computation 8, 959-965 (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).
Espona-Fiedler, M., Soto-Cerrato, V., Hosseini, A., Lizcano, J.M., Guallar, V., Quesada, R., Gao, T. & Pérez-Tomás, R. Identification of dual mTORC1 and mTORC2 inhibitors in melanoma cells: Prodigiosin vs. obatoclax. Biochemical pharmacology 83, 489-96 (2012).
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).
Hernández-Ortega, A., Ferreira, P., Merino, P., Medina, M., Guallar, V. & Martínez, A.T. Stereoselective Hydride Transfer by Aryl-Alcohol Oxidase, a Member of the GMC Superfamily. Chembiochem : a European journal of chemical biology (2012).doi:10.1002/cbic.201100709
2011
Lucas, F.M., Rousseau, D.L. & Guallar, V. Electron transfer pathways in cytochrome c oxidase. Biochimica et biophysica acta 1807, 1305-13 (2011).
Masone, D., Cabeza de Vaca, I., Pons, C., Recio, J.F. & Guallar, V. H-bond network optimization in protein-protein complexes: Are all-atom force field scores enough?. Proteins (2011).doi:10.1002/prot.23239
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).
Cossins, B.P., Jacobson, M.P. & Guallar, V. A new view of the bacterial cytosol environment. PLoS computational biology 7, e1002066 (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).
Hernández-Ortega, A., Borrelli, K., Ferreira, P., Medina, M., Martínez, A.T. & Guallar, V. Substrate diffusion and oxidation in GMC oxidoreductases: an experimental and computational study on fungal aryl-alcohol oxidase. The Biochemical journal 436, 341-50 (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).
Guallar, V. & Wallrapp, F. QM/MM methods: looking inside heme proteins biochemistry. Biophysical chemistry 149, 1-11 (2010).
Daskalakis, V., Farantos, S.C., Guallar, V. & Varotsis, C. Vibrational resonances and CuB displacement controlled by proton motion in cytochrome c oxidase. The journal of physical chemistry. B 114, 1136-43 (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).
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).
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
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).
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).
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).
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).
Guallar, V., Jarzecki, A.A., Friesner, R.A. & Spiro, T.G. Modeling of ligation-induced helix/loop displacements in myoglobin: toward an understanding of hemoglobin allostery. Journal of the American Chemical Society 128, 5427-35 (2006).
Guallar, V. & Olsen, B. The role of the heme propionates in heme biochemistry. Journal of inorganic biochemistry 100, 755-60 (2006).
2005
Friesner, R.A. & Guallar, V. Ab initio quantum chemical and mixed quantum mechanics/molecular mechanics (QM/MM) methods for studying enzymatic catalysis. Annual review of physical chemistry 56, 389-427 (2005).
Guallar, V. & Borrelli, K. A binding mechanism in protein-nucleotide interactions: implication for U1A RNA binding. Proceedings of the National Academy of Sciences of the United States of America 102, 3954-9 (2005).
Cho, A.E., Guallar, V., Berne, B.J. & Friesner, R.A. Importance of accurate charges in molecular docking: quantum mechanical/molecular mechanical (QM/MM) approach. Journal of computational chemistry 26, 915-31 (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).
Guallar, V. & Friesner, R.A. Cytochrome P450CAM enzymatic catalysis cycle: a quantum mechanics/molecular mechanics study. Journal of the American Chemical Society 126, 8501-8 (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).
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).