Profesores

Formación académica

Licenciatura en Química, FCEyN – UBA, 1986

Doctorado en Química, UNLP, 1989

Postdoctorado, Ohio State University, USA, CRS4 Italy, 1989-1994

Áreas de interés

Simulación computacional de biomoléculas

Métodos de multi escala QM – MM

Hemoproteínas

Peroxiredoxinas

DFT

Docencia

Química General e Inorgánica I

Escuela de Modelado de Biomoléculas

Escuela de Modelado de Materiales

Química Biológica 2B (Estructura y Función de Biomoléculas)

Extensión

Taller para profesores de enseñanza media. El Lego de la Química (Semana de la Enseñanza de las Ciencias, FCEyN)

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)