A. Crespo

发表

A DFT-Based QM-MM Approach Designed for the Treatment of Large Molecular Systems: Application to Chorismate Mutase

P. Ordejón, A. Roitberg, A. Crespo, 2003 .

Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase.

A. Roitberg, A. Crespo, M. Martí, 2005, Journal of the American Chemical Society.

Free Energy Calculations with Non-Equilibrium Methods: Applications of the Jarzynski Relationship

A. Roitberg, A. Crespo, M. Martí, 2006 .

Modeling heme proteins using atomistic simulations.

A. Nadra, A. Crespo, D. Scherlis, 2006, Physical chemistry chemical physics : PCCP.

Rational drug redesign to overcome drug resistance in cancer therapy: imatinib moving target.

Ariel Fernández, Gabriel Lopez-Berestein, Ariel Fernández, 2007, Cancer research.

Systematic approach to conformational sampling for assigning absolute configuration using vibrational circular dichroism.

James F Cuff, X. Gong, C. Welch, 2014, Journal of medicinal chemistry.

Amendment history : Corrigendum ( November 2013 ) An anticancer C-Kit kinase inhibitor is reengineered to make it more active and less cardiotoxic

S. Wulf, Ariel Fernández, A. Sood, 2018 .

Reaction pathways of 2,2,2-trifluoroethylamine and n-butylamine with [Ru(bpy)2(NO)Cl]2+

A. Crespo, D. Estrin, F. Doctorovich, 2002 .

Protein wrapping: a molecular marker for association, aggregation and drug design.

Ariel Fernández, A. Crespo, 2008, Chemical Society reviews.

Wrapping technology and the enhancement of specificity in cancer drug treatment.

Ariel Fernández, A. Crespo, 2007, Frontiers in bioscience : a journal and virtual library.

Solvent-exposed backbone loosens the hydration shell of soluble folded proteins.

Ariel Fernández, A. Crespo, Jianping Chen, 2007, The Journal of chemical physics.

Discovery of benzofuran propanoic acid GPR120 agonists: From uHTS hit to mechanism-based pharmacodynamic effects.

Michael F. Finley, John J. Cummings, A. Crespo, 2016, Bioorganic & medicinal chemistry letters.

Discovery of novel non-steroidal reverse indole mineralocorticoid receptor antagonists.

J. Lisnock, A. Crespo, Gaochao Zhou, 2016, Bioorganic & medicinal chemistry letters.

Heme protein oxygen affinity regulation exerted by proximal effects.

A. Crespo, M. Martí, D. Estrin, 2006, Journal of the American Chemical Society.

Discovery of novel oxazolidinedione derivatives as potent and selective mineralocorticoid receptor antagonists.

J. Lisnock, A. Crespo, Gaochao Zhou, 2013, Bioorganic & medicinal chemistry letters.

Redesigning kinase inhibitors to enhance specificity.

Ariel Fernández, A. Crespo, Xi Zhang, 2008, Journal of medicinal chemistry.

Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N.

F. J. Luque, V. Guallar, A. Crespo, 2008, Journal of the American Chemical Society.

Electronic spectra of indolyl radicals: a time-dependent DFT study

A. Turjanski, A. Crespo, D. Estrin, 2002 .

Kinase packing defects as drug targets.

Ariel Fernández, A. Crespo, 2007, Drug discovery today.

The catalytic mechanism of peptidylglycine alpha-hydroxylating monooxygenase investigated by computer simulation.

A. Roitberg, L. Amzel, A. Crespo, 2006, Journal of the American Chemical Society.

Structural and Energetic Study of Cisplatin and Derivatives: Comparison of the Performance of Density Funtional Theory Implementations.

A. Crespo, D. Estrin, P. Dans, 2008, Journal of chemical theory and computation.

Design and Synthesis of Piperazine Sulfonamide Cores Leading to Highly Potent HIV-1 Protease Inhibitors.

Tao Ji, William Morris, M Katharine Holloway, 2017, ACS medicinal chemistry letters.

Development of indazole mineralocorticoid receptor antagonists and investigation into their selective late-stage functionalization.

K. Houk, J. Madwed, R. DeVita, 2019, Bioorganic & medicinal chemistry letters.

Heterocyclic core analogs of a direct thrombin inhibitor.

A. Crespo, J. Wiltsie, M. Kurtz, 2014, Bioorganic & medicinal chemistry letters.

Bottom-up engineering of peptide cell translocators based on environmentally modulated quadrupole switches.

Ariel Fernández, Ridgway Scott, A. Crespo, 2008, ACS nano.

Study on α-glucosidases in four human colon malignant tumors developed into nude mice

A. Crespo, M. Rousset, A. Zweibaum, 1981 .

Comparative study of α-glucosidase activities in rat and trout tissues

A. Crespo, J. Murat, H. Paris, 1980 .

Interleukin-1 beta-specific partial agonists defined by site-directed mutagenesis studies.

P. Denéfle, A. Crespo, N. Touchet, 1993, European journal of biochemistry.

Nitric oxide interaction with cytochrome c' and its relevance to guanylate cyclase. Why does the iron histidine bond break?

Marcelo A Martí, Fabio Doctorovich, Luciana Capece, 2005, Journal of the American Chemical Society.

Discovery of Orally Bioavailable and Liver-Targeted Hypoxia-Inducible Factor Prolyl Hydroxylase (HIF-PHD) Inhibitors for the Treatment of Anemia.

C. Chiu, J. Metzger, Liming Yang, 2018, ACS medicinal chemistry letters.

Rational Drug Redesign to Overcome Drug Resistance in Cancer Therapy: Imatinib Moving Target

Ariel Fernández, A. Crespo, W. Bornmann, 2008 .

Discovery of Novel Indoline Cholesterol Ester Transfer Protein Inhibitors (CETP) through a Structure-Guided Approach.

D. Johns, A. Crespo, P. Váchal, 2016, ACS medicinal chemistry letters.

Passive water-lipid peptide translocators with conformational switches: from single-molecule probe to cellular assay.

A. Blau, Ariel Fernández, A. Crespo, 2007, The journal of physical chemistry. B.

Dioxygen affinity in heme proteins investigated by computer simulation.

Leonardo Boechi, Marcelo A Marti, Luciana Capece, 2006, Journal of inorganic biochemistry.

Discovery of benzimidazole oxazolidinediones as novel and selective nonsteroidal mineralocorticoid receptor antagonists.

J. Lisnock, A. Crespo, Gaochao Zhou, 2015, ACS medicinal chemistry letters.

"Site and Mutation"-Specific Predictions Enable Minimal Directed Evolution Libraries.

Katrina W. Lexa, S. Govindarajan, K. Hiraga, 2018, ACS synthetic biology.

Investigation of the catalytic mechanism of farnesyl pyrophosphate synthase by computer simulation.

A. Turjanski, A. Crespo, J. Gutkind, 2006, The journal of physical chemistry. B.

Proximal effects in the modulation of nitric oxide synthase reactivity: a QM-MM study

A. Crespo, M. Martí, D. Estrin, 2005, JBIC Journal of Biological Inorganic Chemistry.

Regulation of energy metabolism in Trypanosoma (Schizotrypanum) cruzi epimastigotes. I. Hexokinase and phosphofructokinase.

A. Crespo, J. Urbina, 1984, Molecular and biochemical parasitology.

Dehydration propensity of order-disorder intermediate regions in soluble proteins.

Ariel Fernández, A. Crespo, Natalia Pietrosemoli, 2007, Journal of proteome research.

Is there a case for selectively promiscuous anticancer drugs?

Ariel Fernández, Ariel Fernández, A. Crespo, 2009, Drug discovery today.

Design, Synthesis, and Evaluation of Novel and Selective G-protein Coupled Receptor 120 (GPR120) Spirocyclic Agonists.

A. Crespo, E. Tozzo, F. Ujjainwalla, 2017, ACS medicinal chemistry letters.

Copper-transfer mechanism from the human chaperone Atox1 to a metal-binding domain of Wilson disease protein.

Agustina Rodriguez-Granillo, A. Crespo, D. Estrin, 2010, The journal of physical chemistry. B.

Theoretical study of the truncated hemoglobin HbN: exploring the molecular basis of the NO detoxification mechanism.

F. J. Luque, M. Orozco, S. Kalko, 2005, Journal of the American Chemical Society.

Ligand‐induced dynamical regulation of NO conversion in Mycobacterium tuberculosis truncated hemoglobin‐N

F. J. Luque, Modesto Orozco, F Javier Luque, 2006, Proteins.

Two distinct heme distal site states define Cerebratulus lacteus mini‐hemoglobin oxygen affinity

M. Nardini, M. Bolognesi, A. Crespo, 2005, Proteins.

Thermal and solvent effects on the coordination structure of LiAlH4: a computational study

A. Crespo, D. Estrin, Eliana K Asciutto, 2002 .

Turning promiscuous kinase inhibitors into safer drugs.

Ariel Fernández, Ariel Fernández, A. Crespo, 2008, Trends in biotechnology.

Nitric oxide reactivity with globins as investigated through computer simulation.

F. J. Luque, V. Guallar, A. Crespo, 2008, Methods in enzymology.

Conformational dynamics of metal-binding domains in Wilson disease protein: molecular insights into selective copper transfer.

Agustina Rodriguez-Granillo, A. Crespo, P. Wittung-Stafshede, 2009, Biochemistry.

Quantum-Mechanics Methodologies in Drug Discovery: Applications of Docking and Scoring in Lead Optimization.

Victoria T Lim, Agustina Rodriguez-Granillo, Victoria T. Lim, 2017, Current topics in medicinal chemistry.

Interdomain interactions modulate collective dynamics of the metal-binding domains in the Wilson disease protein.

Agustina Rodriguez-Granillo, Pernilla Wittung-Stafshede, Agustina Rodriguez-Granillo, 2010, The journal of physical chemistry. B.

Mineralocorticoid receptor antagonists: identification of heterocyclic amide replacements in the oxazolidinedione series.

J. Lisnock, A. Crespo, Gaochao Zhou, 2014, Bioorganic & medicinal chemistry letters.

Induced disorder in protein-ligand complexes as a drug-design strategy.

Ariel Fernández, Ariel Fernández, A. Crespo, 2008, Molecular pharmaceutics.

Is there a case for selectively promiscuous anticancer drugs?

Ariel Fernández, A. Crespo, Abhinav Tiwari, 2009, Drug discovery today.

Protein wrapping: a molecular marker for association, aggregation and drug design.

Ariel Fernández, A. Crespo, 2008, Chemical Society reviews.