Small clusters of water molecules using density functional theory DA Estrin, L Paglieri, G Corongiu, E Clementi
The Journal of Physical Chemistry 100 (21), 8701-8711, 1996
230 1996 When galectins recognize glycans: from biochemistry to physiology and back again S Di Lella, V Sundblad, JP Cerliani, CM Guardia, DA Estrin, GR Vasta, ...
Biochemistry 50 (37), 7842-7857, 2011
184 2011 A density functional study of tautomerism of uracil and cytosine DA Estrin, L Paglieri, G Corongiu
The Journal of Physical Chemistry 98 (22), 5653-5660, 1994
171 1994 A DFT-based QM-MM approach designed for the treatment of large molecular systems: Application to chorismate mutase A Crespo, DA Scherlis, MA Martí, P Ordejón, AE Roitberg, DA Estrin
The Journal of Physical Chemistry B 107 (49), 13728-13736, 2003
126 2003 The catalytic mechanism of peptidylglycine α-hydroxylating monooxygenase investigated by computer simulation A Crespo, MA Martí, AE Roitberg, LM Amzel, DA Estrin
Journal of the American Chemical Society 128 (39), 12817-12828, 2006
123 2006 Theoretical study of the truncated hemoglobin HbN: exploring the molecular basis of the NO detoxification mechanism A Crespo, MA Martí, SG Kalko, A Morreale, M Orozco, JL Gelpi, FJ Luque, ...
Journal of the American Chemical Society 127 (12), 4433-4444, 2005
115 2005 Ligand‐induced dynamical regulation of NO conversion in Mycobacterium tuberculosis truncated hemoglobin‐N A Bidon‐Chanal, MA Martí, A Crespo, M Milani, M Orozco, M Bolognesi, ...
Proteins: Structure, Function, and Bioinformatics 64 (2), 457-464, 2006
104 2006 Multiple-steering QM− MM calculation of the free energy profile in chorismate mutase A Crespo, MA Martí, DA Estrin, AE Roitberg
Journal of the American Chemical Society 127 (19), 6940-6941, 2005
104 2005 Discrimination of nitroxyl and nitric oxide by water-soluble Mn (III) porphyrins MA Martí, SE Bari, DA Estrin, F Doctorovich
Journal of the American Chemical Society 127 (13), 4680-4684, 2005
103 2005 Evidence for a ferryl intermediate in a heme-based dioxygenase A Lewis-Ballester, D Batabyal, T Egawa, C Lu, Y Lin, MA Marti, L Capece, ...
Proceedings of the National Academy of Sciences 106 (41), 17371-17376, 2009
94 2009 Aromatic–aromatic interactions in proteins: beyond the dimer E Lanzarotti, RR Biekofsky, DA Estrin, MA Marti, AG Turjanski
Journal of chemical information and modeling 51 (7), 1623-1633, 2011
92 2011 Scavenging of NO by melatonin AG Turjanski, F Leonik, DA Estrin, RE Rosenstein, F Doctorovich
Journal of the American Chemical Society 122 (42), 10468-10469, 2000
91 2000 Dioxygen affinity in heme proteins investigated by computer simulation MA Marti, A Crespo, L Capece, L Boechi, DE Bikiel, DA Scherlis, ...
Journal of inorganic biochemistry 100 (4), 761-770, 2006
89 2006 pH-Dependent conformational changes in proteins and their effect on experimental pKas: the case of Nitrophorin 4 NV Di Russo, DA Estrin, MA Martí, AE Roitberg
PLoS computational biology 8 (11), e1002761, 2012
88 2012 Isomerization, melting, and polarity of model water clusters: J Rodriguez, D Laria, EJ Marceca, DA Estrin
The Journal of chemical physics 110 (18), 9039-9047, 1999
85 1999 Heme protein oxygen affinity regulation exerted by proximal effects L Capece, MA Marti, A Crespo, F Doctorovich, DA Estrin
Journal of the American Chemical Society 128 (38), 12455-12461, 2006
84 2006 Reactions of melatonin and related indoles with free radicals: a computational study AG Turjanski, RE Rosenstein, DA Estrin
Journal of medicinal chemistry 41 (19), 3684-3689, 1998
82 1998 Structure and spin‐state energetics of an iron porphyrin model: An assessment of theoretical methods DA Scherlis, DA Estrin
International journal of quantum chemistry 87 (3), 158-166, 2002
81 2002 Fast nitroxyl trapping by ferric porphyrins SE Bari, MA Martí, VT Amorebieta, DA Estrin, F Doctorovich
Journal of the American Chemical Society 125 (50), 15272-15273, 2003
77 2003 Solvent effects in density functional calculations of uracil and cytosine tautomerism L Paglieri, G Corongiu, DA Estrin
International Journal of Quantum Chemistry 56 (5), 615-625, 1995
74 1995 
Marcelo MartiProf of Biological Chemistry, University of Buenos AiresEmail verificata su qi.fcen.uba.ar
