Publicaciones seleccionadas:
- A quantitative model for oxygen uptake and release in a family of heme proteins
J. P. Bustamante, M. E. Szretter, M. Sued, M. A. Martí, D. A. Estrín, L. Boechi Bioinformatics, (2016) btw083
- Experimental and theoretical study of the high temperature UV-visible spectra of aqueous hydroquinone and 1,2-benzoquinone
F. Samiee, F. N. Pedro, D. A. Estrín, L. Trepan J. Phys. Chem. B (2016), pp 10547-10552
- Theoretical investigation of the mechanism of nitroxyl decomposition in aqueous solution
M. Bringas, J. Semelak, A. Zelda, D. A. Estrín J. Inorg. Biochemistry, 162, pp. 102-108 (2016)
- Molecular Basis of Hydroperoxide Specificity in Peroxiredoxins: The Case of AhpE from Mycobacterium tuberculosis
Zeida, A., Reyes, A. M., Lichtig, P., Hugo, M., Vazquez, D. S., Santos, J., González Flecha, F. L., Radi, R., Estrín, D. A., Trujillo, M. Biochemistry (2015) 54 (49), pp. 7237-7247
- Molecular mechanism of myoglobin autoxidation: Insights from computer simulations
Arcon, J. P., Rosi, P., Petruk, A.A., Marti, M.A., Estrín, D. A. (2015) Journal of Physical Chemistry A, 119 (5), pp. 1802-1813
- Reactivity of inorganic sulfide species toward a heme protein model
Bieza, S. A., Boubeta, F., Feis, A., Smulevich, G., Estrín, D. A., Boechi, L., Bari, S. E. (2015) Inorganic Chemistry, 54 (2), pp. 527-533
- The extraordinary catalytic ability of peroxiredoxins: A combined experimental and QM/MM study on the fast thiol oxidation step
Zeida, A., Reyes, A. M., Lebrero, M. C. G., Radi, R., Trujillo, M., Estrín, D. A. (2014) Chemical Communications, 50 (70), pp. 10070-10073
- Mechanistic insight into the enzymatic reduction of truncated hemoglobin N of Mycobacterium tuberculosis: Role of the CD loop and Pre-A motif in electron cycling
Singh, S., Thakur, N., Oliveira, A., Petruk, A. A., Hade, M. D., Sethi, D., Bidon-Chanal, A., Martí, M. A., Datta, H., Parkesh, R., Estrín, D. A., Luque, F. J., Dikshit, K. L. Journal of Biological Chemistry, 289 (31), pp. 21573-21583
- Molecular basis of thermal stability in truncated (2/2) hemoglobins
Bustamante, J. P., Bonamore, A., Nadra, A. D., Sciamanna, N., Boffi, A., Estrín, D. A., Boechi, L. (2014) Biochimica et Biophysica Acta - General Subjects, 1840 (7), pp. 2281-2288
- Small ligand-globin interactions: reviweing lessons derived from computer simulation
L. Capece, L. Boechi, L. Perissinotti, P. Arroyo-Mañez, D. E. Bikiel, G. Smulevich, M. A. Martí, D. A. Estrín BBA: Proteins and Proteomics 1834, 1054-1064 (2013)
- Fluoride as a probe for H-bonding interactions in the active site of heme proteins: the case of thermobifida fusca hemoglobin
F. P. Nicoletti, E. Droghetti, L. Boechi, A. Bonamore, N. Sciamanna, D. A.Estrín, A. Feis, A. Boffi, G. Smulevich J. Am. Chem. Soc. 133, 20970-20980 (2011)
- An integrated computational analysis of the structure, dynamics and ligand binding interactions of the human galectin network
C. Guardia, D. F. Gauto, S. Di Lella, G. Rabinovich, M. A. Martí, D.A. Estrín J.Chem. Inform. Modeling, 51, 1918-1930 (2011)
- Evidence for a Ferryl Intermediate in a Heme-based Dioxygenase
A. Lewis-Ballester, D. Batabyal, T. Egawa, C. Lu, Y. Lin, M. A. Martí, L. Capece, D. A. Estrín, S. Yeh Proc. Natl. Acad. Sci. USA, 106, 17 371-17376 (2009)
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