Alejandro Crespo
Alejandro Crespo
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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
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
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
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
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
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
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
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
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
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
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
Turning promiscuous kinase inhibitors into safer drugs
X Zhang, A Crespo, A Fernández
Trends in biotechnology 26 (6), 295-301, 2008
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
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
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
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
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
Redesigning kinase inhibitors to enhance specificity
A Crespo, XI Zhang, A Fernández
Journal of medicinal chemistry 51 (16), 4890-4898, 2008
QM−MM Study of Nitrite Reduction by Nitrite Reductase of Pseudomonas aeruginosa
MA Martí, A Crespo, SE Bari, FA Doctorovich, DA Estrin
The Journal of Physical Chemistry B 108 (46), 18073-18080, 2004
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
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