| 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 | 346 | 2011 |
| 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 | 242 | 1996 |
| 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 | 194 | 2012 |
| Spectroscopy in complex environments from QM–MM simulations UN Morzan, DJ Alonso de Armino, NO Foglia, F Ramirez, ... Chemical reviews 118 (7), 4071-4113, 2018 | 185 | 2018 |
| 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 | 178 | 1994 |
| 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 | 157 | 2006 |
| 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 | 157 | 2003 |
| 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 | 147 | 2011 |
| 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 | 146 | 2009 |
| 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 | 143 | 2005 |
| 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 | 132 | 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 | 132 | 2005 |
| Naturally occurring fluorescence in frogs C Taboada, AE Brunetti, FN Pedron, F Carnevale Neto, DA Estrin, SE Bari, ... Proceedings of the National Academy of Sciences 114 (14), 3672-3677, 2017 | 124 | 2017 |
| 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 | 114 | 2006 |
| 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 | 108 | 2006 |
| 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 | 103 | 2000 |
| Acidity and nucleophilic reactivity of glutathione persulfide D Benchoam, JA Semelak, E Cuevasanta, M Mastrogiovanni, ... Journal of Biological Chemistry 295 (46), 15466-15481, 2020 | 102 | 2020 |
| 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 | 102 | 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 | 101 | 1998 |
| Catalysis of peroxide reduction by fast reacting protein thiols: focus review A Zeida, M Trujillo, G Ferrer-Sueta, A Denicola, DA Estrin, R Radi Chemical reviews 119 (19), 10829-10855, 2019 | 100 | 2019 |
Marcelo MartiProf of Biological Chemistry, University of Buenos AiresVerified email at qi.fcen.uba.ar
