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A. Crespo · SciRah

Researcher profile · Semantic Scholar

A. Crespo

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A. Crespo — researcher profile on SciRah

h-index: 26
Works: 63
Citations: 1,896

Most-cited papers

The catalytic mechanism of peptidylglycine alpha-hydroxylating monooxygenase investigated by computer simulation.
A. Crespo, M. Marti, A. Roitberg, L. Amzel +1 more
2006Journal of the American Chemical Society118 citations
Semantic Scholar
Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase.
A. Crespo, M. Marti, D. Estrin, A. Roitberg
2005Journal of the American Chemical Society105 citations
Semantic Scholar
Theoretical study of the truncated hemoglobin HbN: exploring the molecular basis of the NO detoxification mechanism.
A. Crespo, M. Marti, Susana G. Kalko, Antonio Morreale +4 more
2005Journal of the American Chemical Society104 citations
Semantic Scholar
A DFT-Based QM-MM Approach Designed for the Treatment of Large Molecular Systems: Application to Chorismate Mutase
A. Crespo, D. Scherlis, M. Marti, P. Ordejón +2 more
2003103 citations
Semantic Scholar
Ligand‐induced dynamical regulation of NO conversion in Mycobacterium tuberculosis truncated hemoglobin‐N
A. Bidon-Chanal, M. Marti, A. Crespo, M. Milani +4 more
2006Proteins: Structure, Function, and Bioinformatics90 citations
Semantic Scholar
Heme protein oxygen affinity regulation exerted by proximal effects.
L. Capece, M. Marti, A. Crespo, F. Doctorovich +1 more
2006Journal of the American Chemical Society84 citations
Semantic Scholar
Dioxygen affinity in heme proteins investigated by computer simulation.
M. Marti, A. Crespo, L. Capece, L. Boechi +3 more
2006Journal of Inorganic Biochemistry83 citations
Semantic Scholar
Free Energy Calculations with Non-Equilibrium Methods: Applications of the Jarzynski Relationship
Hui Xiong, A. Crespo, M. Marti, D. Estrin +1 more
200676 citations
Semantic Scholar
Amendment history : Corrigendum ( November 2013 ) An anticancer C-Kit kinase inhibitor is reengineered to make it more active and less cardiotoxic
Ariel Fernández, A. Sanguino, Zhenghong Peng, E. Ozturk +16 more
201872 citations
Semantic Scholar
Modeling heme proteins using atomistic simulations.
D. Bikiel, L. Boechi, L. Capece, A. Crespo +8 more
2006Physical Chemistry, Chemical Physics - PCCP68 citations
Semantic Scholar
Nitric oxide interaction with cytochrome c' and its relevance to guanylate cyclase. Why does the iron histidine bond break?
M. Marti, L. Capece, A. Crespo, F. Doctorovich +1 more
2005Journal of the American Chemical Society63 citations
Semantic Scholar
Turning promiscuous kinase inhibitors into safer drugs.
Xi Zhang, A. Crespo, Ariel Fernández
2008Trends in Biotechnology60 citations
Semantic Scholar
Copper-transfer mechanism from the human chaperone Atox1 to a metal-binding domain of Wilson disease protein.
Agustina Rodriguez-Granillo, A. Crespo, D. Estrin, P. Wittung-Stafshede
2010Journal of Physical Chemistry B51 citations Open access
Semantic Scholar
Dehydration propensity of order-disorder intermediate regions in soluble proteins.
N. Pietrosemoli, A. Crespo, Ariel Fernández
2007Journal of Proteome Research48 citations
Semantic Scholar
Systematic approach to conformational sampling for assigning absolute configuration using vibrational circular dichroism.
Edward C. Sherer, Claire Lee, J. Shpungin, James F. Cuff +6 more
2014Journal of Medicinal Chemistry47 citations
Semantic Scholar
Rational drug redesign to overcome drug resistance in cancer therapy: imatinib moving target.
Ariel Fernández, A. Sanguino, Zhenghong Peng, A. Crespo +5 more
2007Cancer Research45 citations Open access
Semantic Scholar
Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors.
Christopher J. Bungard, Peter D. Williams, J. Schulz, Catherine M. Wiscount +25 more
2017ACS Medicinal Chemistry Letters37 citations Open access
Semantic Scholar
Discovery of Novel Indoline Cholesterol Ester Transfer Protein Inhibitors (CETP) through a Structure-Guided Approach.
Jonathan E. Wilson, Ravi Kurukulasuriya, Mikhail Y. Reibarkh, M. Reiter +13 more
2016ACS Medicinal Chemistry Letters37 citations Open access
Semantic Scholar
Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N.
M. Marti, A. Bidon-Chanal, A. Crespo, Syun-Ru Yeh +3 more
2008Journal of the American Chemical Society35 citations
Semantic Scholar
Conformational dynamics of metal-binding domains in Wilson disease protein: molecular insights into selective copper transfer.
Agustina Rodriguez-Granillo, A. Crespo, P. Wittung-Stafshede
2009Biochemistry32 citations
Semantic Scholar
Design, Synthesis, and Evaluation of Novel and Selective G-protein Coupled Receptor 120 (GPR120) Spirocyclic Agonists.
Jason M. Cox, Hong D. Chu, M. Chelliah, John S. Debenham +29 more
2017ACS Medicinal Chemistry Letters31 citations Open access
Semantic Scholar
Quantum-Mechanics Methodologies in Drug Discovery: Applications of Docking and Scoring in Lead Optimization.
A. Crespo, Agustina Rodriguez-Granillo, Victoria T. Lim
2017Current Topics in Medicinal Chemistry29 citations
Semantic Scholar
"Site and Mutation"-Specific Predictions Enable Minimal Directed Evolution Libraries.
Jeffrey C. Moore, Agustina Rodriguez-Granillo, A. Crespo, S. Govindarajan +5 more
2018ACS Synthetic Biology27 citations
Semantic Scholar
Is there a case for selectively promiscuous anticancer drugs?
Ariel Fernández, A. Crespo, Abhinav Tiwari
2009Drug Discovery Today27 citations
Semantic Scholar
Induced disorder in protein-ligand complexes as a drug-design strategy.
A. Crespo, Ariel Fernández
2008Molecular Pharmaceutics26 citations
Semantic Scholar
Kinase packing defects as drug targets.
A. Crespo, Ariel Fernández
2007Drug Discovery Today26 citations Open access
Semantic Scholar
Selective Wee1 Inhibitors Led to Antitumor Activity In Vitro and Correlated with Myelosuppression.
S. Guler, Maria DiPoto, A. Crespo, R. Caldwell +14 more
2023ACS Medicinal Chemistry Letters25 citations Open access
Semantic Scholar
Protein wrapping: a molecular marker for association, aggregation and drug design.
Ariel Fernández, A. Crespo
2008Chemical Society Reviews25 citations
Semantic Scholar
Redesigning kinase inhibitors to enhance specificity.
A. Crespo, Xi Zhang, Ariel Fernández
2008Journal of Medicinal Chemistry25 citations Open access
Semantic Scholar
Nitric oxide reactivity with globins as investigated through computer simulation.
M. Marti, L. Capece, A. Bidon-Chanal, A. Crespo +3 more
2008Methods in Enzymology25 citations Open access
Semantic Scholar
Discovery of benzofuran propanoic acid GPR120 agonists: From uHTS hit to mechanism-based pharmacodynamic effects.
M. Lombardo, Kate Bender, Clare London, Michael A. Plotkin +24 more
2016Bioorganic & Medicinal Chemistry Letters24 citations Open access
Semantic Scholar
Interdomain interactions modulate collective dynamics of the metal-binding domains in the Wilson disease protein.
Agustina Rodriguez-Granillo, A. Crespo, P. Wittung-Stafshede
2010Journal of Physical Chemistry B24 citations
Semantic Scholar
Investigation of the catalytic mechanism of farnesyl pyrophosphate synthase by computer simulation.
V. M. Sánchez, A. Crespo, J. Gutkind, A. Turjanski
2006Journal of Physical Chemistry B24 citations
Semantic Scholar
Electronic spectra of indolyl radicals: a time-dependent DFT study
A. Crespo, A. Turjanski, D. Estrin
200223 citations
Semantic Scholar
Mineralocorticoid receptor antagonists: identification of heterocyclic amide replacements in the oxazolidinedione series.
Jason M. Cox, Hong D. Chu, Christine Yang, Hong C. Shen +17 more
2014Bioorganic & Medicinal Chemistry Letters22 citations Open access
Semantic Scholar
Two distinct heme distal site states define Cerebratulus lacteus mini‐hemoglobin oxygen affinity
M. Marti, Damían E. Bikiel, A. Crespo, M. Nardini +2 more
2005Proteins: Structure, Function, and Bioinformatics21 citations
Semantic Scholar
Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations.
P. Dans, A. Crespo, D. Estrin, E. Coitiño
2008Journal of Chemical Theory and Computation17 citations Open access
Semantic Scholar
Discovery of novel oxazolidinedione derivatives as potent and selective mineralocorticoid receptor antagonists.
Christine Yang, Hong C. Shen, Zhicai Wu, Hong D. Chu +17 more
2013Bioorganic & Medicinal Chemistry Letters16 citations Open access
Semantic Scholar
Solvent-exposed backbone loosens the hydration shell of soluble folded proteins.
Ariel Fernández, Jian-Ping Chen, A. Crespo
2007Journal of Chemical Physics16 citations
Semantic Scholar
Discovery of benzimidazole oxazolidinediones as novel and selective nonsteroidal mineralocorticoid receptor antagonists.
Christine Yang, Jaume Balsells, Hong D. Chu, Jason M. Cox +18 more
2015ACS Medicinal Chemistry Letters13 citations Open access
Semantic Scholar
Proximal effects in the modulation of nitric oxide synthase reactivity: a QM-MM study
M. L. Fernández, M. Marti, A. Crespo, D. Estrin
2005JBIC Journal of Biological Inorganic Chemistry13 citations
Semantic Scholar
Discovery of Orally Bioavailable and Liver-Targeted Hypoxia-Inducible Factor Prolyl Hydroxylase (HIF-PHD) Inhibitors for the Treatment of Anemia.
Ping Liu, Li-Ping Wang, Byron G DuBois, V. J. Colandrea +25 more
2018ACS Medicinal Chemistry Letters10 citations Open access
Semantic Scholar
Discovery of novel non-steroidal reverse indole mineralocorticoid receptor antagonists.
A. Ogawa, Ellen K. Vande Bunte, Rudrajit Mal, Ping Lan +21 more
2016Bioorganic & Medicinal Chemistry Letters9 citations Open access
Semantic Scholar
Heterocyclic core analogs of a direct thrombin inhibitor.
T. Blizzard, Sanjay Singh, Basanagoud S. Patil, Naresh Chidurala +13 more
2014Bioorganic & Medicinal Chemistry Letters9 citations Open access
Semantic Scholar
Reaction pathways of 2,2,2-trifluoroethylamine and n-butylamine with [Ru(bpy)2(NO)Cl]2+
F. Di Salvo, A. Crespo, D. Estrin, F. Doctorovich
20027 citations
Semantic Scholar
Thermal and solvent effects on the coordination structure of LiAlH4: a computational study
Eliana K. Asciutto, A. Crespo, D. Estrin
20026 citations
Semantic Scholar
Rational Drug Redesign to Overcome Drug Resistance in Cancer Therapy: Imatinib Moving Target
Ariel Fernández, A. Sanguino, Zhenghong Peng, A. Crespo +5 more
20084 citations Open access
Semantic Scholar
Bottom-up engineering of peptide cell translocators based on environmentally modulated quadrupole switches.
Ariel Fernández, A. Crespo, Sridhar Maddipati, Ridgway Scott
2008ACS Nano3 citations
Semantic Scholar
Wrapping technology and the enhancement of specificity in cancer drug treatment.
Ariel Fernández, A. Crespo
2007Frontiers in Bioscience3 citations Open access
Semantic Scholar
Study on α-glucosidases in four human colon malignant tumors developed into nude mice
C. Castilla, M. Rousset, M. Fraisse, A. Crespo +3 more
19813 citations
Semantic Scholar

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