| H2S and NO cooperatively regulate vascular tone by activating a neuroendocrine HNO–TRPA1–CGRP signalling pathway M Eberhardt, M Dux, B Namer, J Miljkovic, N Cordasic, C Will, TI Kichko, ... Nature communications 5 (1), 4381, 2014 | 351 | 2014 |
| 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 | 160 | 2012 |
| 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 | 150 | 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 | 143 | 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 | 137 | 2005 |
| 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 | 133 | 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 | 129 | 2009 |
| 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 | 127 | 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 | 123 | 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 | 112 | 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 | 101 | 2006 |
| 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 | 97 | 2006 |
| Trapping and Characterization of a Reaction Intermediate in Carbapenem Hydrolysis by B. cereus Metallo-β-lactamase MF Tioni, LI Llarrull, AA Poeylaut-Palena, MA Martí, M Saggu, ... Journal of the American Chemical Society 130 (47), 15852-15863, 2008 | 93 | 2008 |
| Free energy calculations with non-equilibrium methods: applications of the Jarzynski relationship H Xiong, A Crespo, M Marti, D Estrin, AE Roitberg Theoretical Chemistry Accounts 116, 338-346, 2006 | 92 | 2006 |
| 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 | 92 | 2003 |
| Nitroxyl (azanone) trapping by metalloporphyrins F Doctorovich, D Bikiel, J Pellegrino, SA Suárez, A Larsen, MA Martí Coordination Chemistry Reviews 255 (23-24), 2764-2784, 2011 | 84 | 2011 |
| Modeling heme proteins using atomistic simulations DE Bikiel, L Boechi, L Capece, A Crespo, PM De Biase, S Di Lella, ... Physical Chemistry Chemical Physics 8 (48), 5611-5628, 2006 | 84 | 2006 |
| The NtrY/X two‐component system of Brucella spp. acts as a redox sensor and regulates the expression of nitrogen respiration enzymes MC Carrica, I Fernandez, MA Martí, G Paris, FA Goldbaum Molecular microbiology 85 (1), 39-50, 2012 | 78 | 2012 |
| Inhibitory effect of quercetin on matrix metalloproteinase 9 activity Molecular mechanism and structure–activity relationship of the flavonoid–enzyme interaction AC Saragusti, MG Ortega, JL Cabrera, DA Estrin, MA Marti, ... European journal of pharmacology 644 (1-3), 138-145, 2010 | 78 | 2010 |
| Complete reaction mechanism of indoleamine 2, 3-dioxygenase as revealed by QM/MM simulations L Capece, A Lewis-Ballester, SR Yeh, DA Estrin, MA Marti The Journal of Physical Chemistry B 116 (4), 1401-1413, 2012 | 77 | 2012 |
