Profesores

CONICET: Investigador Superior 

INQUIMAE

Licenciatura en Química, FCEyN - UBA, 1986

Doctorado en Química, UNLP, 1989

Postdoc: Ohio State University, USA, CRS4 Italy, 1989-1994

Áreas de interés:

• Simulación computacional de biomoléculas

• Métodos de multi escala QM-MM

• Hemoproteínas

• Peroxiredoxinas

• DFT

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)
  

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)