An anticancer C-Kit kinase inhibitor is reengineered to make it more active and less cardiotoxic A Fernández, A Sanguino, Z Peng, E Ozturk, J Chen, A Crespo, S Wulf, ... The Journal of clinical investigation 117 (12), 4044-4054, 2007 | 187 | 2007 |
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 | 156 | 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 | 155 | 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 | 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 |
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 |
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 |
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 | 94 | 2006 |
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 | 88 | 2006 |
Nitric Oxide Interaction with Cytochrome c‘ and Its Relevance to Guanylate Cyclase. Why Does the Iron Histidine Bond Break? MA Martí, L Capece, A Crespo, F Doctorovich, DA Estrin Journal of the American Chemical Society 127 (21), 7721-7728, 2005 | 83 | 2005 |
A kinase-cGAS cascade to synthesize a therapeutic STING activator JA McIntosh, Z Liu, BM Andresen, NS Marzijarani, JC Moore, NM Marshall, ... Nature 603 (7901), 439-444, 2022 | 82 | 2022 |
Turning promiscuous kinase inhibitors into safer drugs X Zhang, A Crespo, A Fernández Trends in biotechnology 26 (6), 295-301, 2008 | 74 | 2008 |
Rational drug redesign to overcome drug resistance in cancer therapy: imatinib moving target A Fernández, A Sanguino, Z Peng, A Crespo, E Ozturk, X Zhang, S Wang, ... Cancer research 67 (9), 4028-4033, 2007 | 59 | 2007 |
Copper-transfer mechanism from the human chaperone Atox1 to a metal-binding domain of Wilson disease protein A Rodriguez-Granillo, A Crespo, DA Estrin, P Wittung-Stafshede The Journal of Physical Chemistry B 114 (10), 3698-3706, 2010 | 57 | 2010 |
Dehydration propensity of order− disorder intermediate regions in soluble proteins N Pietrosemoli, A Crespo, A Fernandez Journal of proteome research 6 (9), 3519-3526, 2007 | 57 | 2007 |
Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N MA Martí, A Bidon-Chanal, A Crespo, SR Yeh, V Guallar, FJ Luque, ... Journal of the American Chemical Society 130 (5), 1688-1693, 2008 | 51 | 2008 |
Rules were made to be broken IV Hartung, BR Huck, A Crespo Nature Reviews Chemistry 7 (1), 3-4, 2023 | 48 | 2023 |
Discovery of novel indoline cholesterol ester transfer protein inhibitors (CETP) through a structure-guided approach JE Wilson, R Kurukulasuriya, M Reibarkh, M Reiter, A Zwicker, K Zhao, ... ACS Medicinal Chemistry Letters 7 (3), 261-265, 2016 | 48 | 2016 |
Design and synthesis of piperazine sulfonamide cores leading to highly potent HIV-1 protease inhibitors CJ Bungard, PD Williams, J Schulz, CM Wiscount, MK Holloway, ... ACS medicinal chemistry letters 8 (12), 1292-1297, 2017 | 46 | 2017 |