F. Gago

发表

Comparative binding energy analysis of haloalkane dehalogenase substrates: Modelling of enzyme-substrate complexes by molecular docking and quantum mechanical calculations

Jirí Damborský, Rebecca C. Wade, Federico Gago, 2003, J. Comput. Aided Mol. Des..

Overcoming the Inadequacies or Limitations of Experimental Structures as Drug Targets by Using Computational Modeling Tools and Molecular Dynamics Simulations

Federico Gago, F. Gago, E. Marco, 2007, ChemMedChem.

In silico activation of Src tyrosine kinase reveals the molecular basis for intramolecular autophosphorylation.

Federico Gago, Jesús Mendieta, J. Mendieta, 2004, Journal of molecular graphics & modelling.

N-benzyl 4,4-disubstituted piperidines as a potent class of influenza H1N1 virus inhibitors showing a novel mechanism of hemagglutinin fusion peptide interaction.

F. J. Luque, L. Naesens, F. Gago, 2020, European journal of medicinal chemistry.

MM-ISMSA: An Ultrafast and Accurate Scoring Function for Protein-Protein Docking.

F. Gago, A. Morreale, R. Gil-Redondo, 2012, Journal of chemical theory and computation.

Chemometrical identification of mutations in HIV-1 reverse transcriptase conferring resistance or enhanced sensitivity to arylsulfonylbenzonitriles.

Federico Gago, F. Gago, F. Rodríguez-Barrios, 2004, Journal of the American Chemical Society.

Cross-talk between nucleotide excision and homologous recombination DNA repair pathways in the mechanism of action of antitumor trabectedin.

S. Moreno, F. Gago, E. Marco, 2006, Cancer research.

Prediction of drug binding affinities by comparative binding energy analysis

R. Wade, A. Ortiz, F. Gago, 1995 .

Prediction of drug binding affinities by comparative binding energy analysis.

R. Wade, A. Ortiz, M. Pisabarro, 1997, Journal of medicinal chemistry.

Overcoming the Inadequacies or Limitations of Experimental Structures as Drug Targets by Using Computational Modeling Tools and Molecular Dynamics Simulations

F. Gago, E. Marco, 2007 .

Making sense of the past: hyperstability of ancestral thioredoxins explained by free energy simulations.

F. Gago, Alvaro Cortés Cabrera, P. A. Sánchez‐Murcia, 2017, Physical chemistry chemical physics : PCCP.

First example of peptides targeting the dimer interface of Leishmania infantum trypanothione reductase with potent in vitro antileishmanial activity.

F. Gago, M. Toro, S. de Castro, 2017, European journal of medicinal chemistry.

Comparative binding energy analysis of HIV-1 protease inhibitors: incorporation of solvent effects and validation as a powerful tool in receptor-based drug design.

M Pastor, A. Ortiz, M. Pastor, 1998, Journal of medicinal chemistry.

In memoriam

A. Tramontano, P. Chacón, U. Bastolla, 2009, Proteins.

Antiviral agents: structural basis of action and rational design.

F. Gago, L. Menéndez-Arias, 2013, Sub-cellular biochemistry.

Comparative Binding Energy (COMBINE) Analysis for Understanding the Binding Determinants of Type II Dehydroquinase Inhibitors

F. Gago, C. González‐Bello, Antonio Peón, 2013, ChemMedChem.

Rational re-design of haloalkane dehalogenases guided bycomparative binding energy analysis

Jan Kmuníček, Rebecca C. Wade, Jiří Damborský, 2003 .

A prototype bioreductive DNA groove binding ligand.

F. Gago, C. Reynolds, I. Haworth, 1991, Anti-cancer drug design.

2′-Deoxyribosyltransferase from Leishmania mexicana, an efficient biocatalyst for one-pot, one-step synthesis of nucleosides from poorly soluble purine bases

F. Gago, J. Fernández‐Lucas, P. A. Sánchez‐Murcia, 2017, Applied Microbiology and Biotechnology.

Comparative Binding Energy (COMBINE) Analysis Supports a Proposal for the Binding Mode of Epothilones to β‐Tubulin

F. Gago, A. Morreale, J. F. Díaz, 2012, ChemMedChem.

Synthesis, modeling and evaluation of 3'-(1-aryl-1H-tetrazol-5-ylamino)-substituted 3'-deoxythymidine derivatives as potent and selective human mitochondrial thymidine kinase inhibitors.

S. van Calenbergh, F. Gago, J. Balzarini, 2011, Organic & biomolecular chemistry.

Suppression of the acuH 13 and acuH 31 nonsense mutations in the carnitine / acylcarnitine translocase ( acuH ) gene of Aspergillus nidulans by the G 265 S substitution in the domain 2 of the release factor eRF 1

F. Gago, E. Marco, F. Laborda, 2006 .

Double Arylation of the Indole Side Chain of Tri- and Tetrapodal Tryptophan Derivatives Renders Highly Potent HIV-1 and EV-A71 Entry Inhibitors

F. Gago, J. Neyts, D. Schols, 2021, Journal of medicinal chemistry.

Structural Cues for Understanding eEF1A2 Moonlighting

F. Gago, J. Hermoso, J. Domínguez, 2020, Chembiochem : a European journal of chemical biology.

Molecular Interactions and Implications of Aldose Reductase Inhibition by PGA1 and Clinically Used Prostaglandins

F. Gago, Beatriz Díez-Dacal, S. Gharbi, 2016, Molecular Pharmacology.

Peptides Mimicking the β7/β8 Loop of HIV-1 Reverse Transcriptase p51 as "Hotspot-Targeted" Dimerization Inhibitors.

F. Gago, L. Menéndez-Arias, S. de Castro, 2020, ACS medicinal chemistry letters.

Stepwise dissection and visualization of the catalytic mechanism of haloalkane dehalogenase LinB using molecular dynamics simulations and computer graphics.

F. Gago, J. Damborský, E. Marco, 2007, Journal of molecular graphics & modelling.

Structure-based domain assignment in Leishmania infantum EndoG: characterization of a pH-dependent regulatory switch and a C-terminal extension that largely dictates DNA substrate preferences

F. Gago, M. Menéndez, P. A. Sánchez‐Murcia, 2017, Nucleic acids research.

Leishmania infantum EndoG Is an Endo/Exo-Nuclease Essential for Parasite Survival

F. Gago, A. Gigante, M. Camarasa, 2014, PloS one.

Mechanistic Insight into the Catalytic Activity of ββα‐Metallonucleases from Computer Simulations: Vibrio vulnificus Periplasmic Nuclease as a Test Case

J. Bueren-Calabuig, F. Gago, A. Jiménez-Ruiz, 2011, Chembiochem : a European journal of chemical biology.

Hakin-1, a New Specific Small-Molecule Inhibitor for the E3 Ubiquitin-Ligase Hakai, Inhibits Carcinoma Growth and Progression

F. Gago, Angélica Figueroa, A. Concha, 2020, Cancers.

Efficient Dimerization Disruption of Leishmania infantum Trypanothione Reductase by Triazole-phenyl-thiazoles

F. Gago, M. Camarasa, S. Velázquez, 2021, Journal of medicinal chemistry.

Identification of aspartic acid-203 in human thymidine phosphorylase as an important residue for both catalysis and non-competitive inhibition by the small molecule "crystallization chaperone" 5'-O-tritylinosine (KIN59).

F. Gago, J. Balzarini, A. Bronckaers, 2009, Biochemical pharmacology.

3'-[4-Aryl-(1,2,3-triazol-1-yl)]-3'-deoxythymidine analogues as potent and selective inhibitors of human mitochondrial thymidine kinase.

S. van Calenbergh, F. Gago, J. Balzarini, 2010, Journal of medicinal chemistry.

Tuning melatonin receptor subtype selectivity in oxadiazolone-based analogues: Discovery of QR2 ligands and NRF2 activators with neurogenic properties.

A. Cuadrado, F. Gago, C. Pérez, 2020, European journal of medicinal chemistry.

Synthesis and evaluation of hybrid molecules targeting the vinca domain of tubulin.

F. Gago, J. Bignon, F. Roussi, 2015, Organic & biomolecular chemistry.

Small Molecule–Peptide Conjugates as Dimerization Inhibitors of Leishmania infantum Trypanothione Disulfide Reductase

F. Gago, S. de Castro, M. Camarasa, 2021, Pharmaceuticals.

Trypanothione reductase inhibition and anti-leishmanial activity of all-hydrocarbon stapled α-helical peptides with improved proteolytic stability.

F. Gago, M. Toro, S. de Castro, 2018, European journal of medicinal chemistry.

Improved proteolytic stability and potent activity against Leishmania infantum trypanothione reductase of α/β-peptide foldamers conjugated to cell-penetrating peptides.

F. Gago, M. Toro, S. de Castro, 2017, European journal of medicinal chemistry.

One left‐handed strand in DNA‐oligonucleotide complexes?

F. Gago, W. Richards, 1989, FEBS letters.

Increased DNA binding specificity for antitumor ecteinascidin 743 through protein-DNA interactions?

F. Gago, R. García-Nieto, I. Manzanares, 2000, Journal of medicinal chemistry.

Differential phenotypic expression of a novel PDHA1 mutation in a female monozygotic twin pair

I. Parees, F. Gago, H. Houlden, 2019, Human Genetics.

Three-Dimensional Structure of ω-Conotoxin GVIA Determined by 1H-NMR

A. Garcı́a, F. Gago, P. Sevilla, 1993 .

Three-dimensional structure of omega-conotoxin GVIA determined by 1H NMR.

A. Garcı́a, F. Gago, P. Sevilla, 1993, Biochemical and Biophysical Research Communications - BBRC.

Identification of L. infantum trypanothione synthetase inhibitors with leishmanicidal activity from a (non-biased) in-house chemical library.

F. Gago, M. Camarasa, S. Velázquez, 2022, European journal of medicinal chemistry.

A Versatile Class of 1,4,4-Trisubstituted Piperidines Block Coronavirus Replication In Vitro

L. Naesens, F. Gago, E. Decroly, 2022, Pharmaceuticals.

High-affinity ligands of the colchicine domain in tubulin based on a structure-guided design

M. Steinmetz, F. Gago, I. Barasoain, 2018, Scientific Reports.

A structure-based design of new C2- and C13-substituted taxanes: tubulin binding affinities and extended quantitative structure-activity relationships using comparative binding energy (COMBINE) analysis.

F. Gago, A. Morreale, J. Klett, 2013, Organic & biomolecular chemistry.

Molecular pharmacology and antitumor activity of Zalypsis in several human cancer cell lines.

Juan A. Bueren-Calabuig, J. Bueren-Calabuig, F. Gago, 2009, Biochemical pharmacology.

Genome-wide screen reveals antitumor Zalypsis® as a strong inducer of DNA double strand breaks

S. Moreno, F. Gago, A. Herrero, 2007 .

Inhibitory effects of marine‐derived DNA‐binding anti‐tumour tetrahydroisoquinolines on the Fanconi anaemia pathway

F. Gago, C. Galmarini, J. Bueren, 2013, British journal of pharmacology.

PM01183, a new DNA minor groove covalent binder with potent in vitro and in vivo anti‐tumour activity

Juan A. Bueren-Calabuig, J. Bueren-Calabuig, F. Gago, 2010, British journal of pharmacology.

Structural rationale for the chiral separation and migration order reversal of clenpenterol enantiomers in capillary electrophoresis using two different β-cyclodextrins.

F. Gago, A. Salgado, B. Chankvetadze, 2017, Physical chemistry chemical physics : PCCP.

N1-substituted thymine derivatives as mitochondrial thymidine kinase (TK-2) inhibitors.

F. Gago, J. Balzarini, A. Karlsson, 2006, Journal of medicinal chemistry.

Viral engagement with host receptors blocked by a novel class of tryptophan dendrimers that targets the 5-fold-axis of the enterovirus-A71 capsid

F. Gago, Hyunwook Lee, S. Hafenstein, 2019, PLoS pathogens.

Characterization of an atypical, thermostable, organic solvent- and acid-tolerant 2′-deoxyribosyltransferase from Chroococcidiopsis thermalis

F. Gago, J. Fernández‐Lucas, P. A. Sánchez‐Murcia, 2018, Applied Microbiology and Biotechnology.

The Role of Thr139 in the Human Immunodeficiency Virus Type 1 Reverse Transcriptase Sensitivity to (+)-Calanolide A

E. De Clercq, F. Ceccherini‐Silberstein, F. Gago, 2005, Molecular Pharmacology.

Identification of 1,2,3-triazolium salt-based inhibitors of Leishmania infantum trypanothione disulfide reductase with enhanced antileishmanial potency in cellulo and increased selectivity.

F. Gago, J. Hermoso, M. Camarasa, 2022, European journal of medicinal chemistry.

Pyrrolopyrimidine vs imidazole-phenyl-thiazole scaffolds in non-peptidic candidates to inhibit dimerization of Leishmania infantum trypanothione reductase

F. Gago, J. Hermoso, M. Camarasa, 2020 .

Structural Determinants of the Dictyostatin Chemotype for Tubulin Binding Affinity and Antitumor Activity Against Taxane- and Epothilone-Resistant Cancer Cells

M. Steinmetz, A. Nogales, F. Gago, 2016, ACS omega.

N-Ribosyltransferase From Archaeoglobus veneficus: A Novel Halotolerant and Thermostable Biocatalyst for the Synthesis of Purine Ribonucleoside Analogs

F. Gago, J. Fernández‐Lucas, J. Acosta, 2020, Frontiers in Bioengineering and Biotechnology.

Translation Elongation Factor eEF1A2 is a Novel Anticancer Target for the Marine Natural Product Plitidepsin

F. Gago, C. Galmarini, J. F. Martínez-Leal, 2016, Scientific Reports.

Rationale for the opposite stereochemistry of the major monoadducts and interstrand crosslinks formed by mitomycin C and its decarbamoylated analogue at CpG steps in DNA and the effect of cytosine modification on reactivity.

Juan A. Bueren-Calabuig, J. Bueren-Calabuig, F. Gago, 2012, Organic and biomolecular chemistry.

IN MEMORIAM

A. Tramontano, P. Chacón, U. Bastolla, 1979, Science.

Exploring the role of the 5'-position of TSAO-T. Synthesis and anti-HIV evaluation of novel TSAO-T derivatives.

E. De Clercq, F. Gago, J. Balzarini, 2001, Antiviral research.

The binding of benzenesulfonamides to carbonic anhydrase enzyme. A molecular mechanics study and quantitative structure-activity relationships.

F. Gago, M. Menziani, P. D. De Benedetti, 1989, Journal of medicinal chemistry.

A Supramolecular Stabilizer of the 14‐3‐3ζ/ERα Protein‐Protein Interaction with a Synergistic Mode of Action

C. Ottmann, F. Gago, D. Bier, 2019, Angewandte Chemie.

Leishmania infantum expresses a mitochondrial nuclease homologous to EndoG that migrates to the nucleus in response to an apoptotic stimulus.

F. Gago, J. Clos, M. Domínguez, 2009, Molecular and biochemical parasitology.

Chemical modulation of microtubule structure through the laulimalide/peloruside site.

M. Steinmetz, K. Altmann, F. Gago, 2022, Structure.

Molecular modeling of the interaction of polyproline-based peptides with the Abl-SH3 domain: rational modification of the interaction.

L. Serrano, A. Ortiz, M. Pisabarro, 1994, Protein engineering.

Synthesis and Structural, Biochemical, and Pharmacological Study of 30-Acyloxy-3a-methoxycarbonyltropane Derivatives

F. Gago, J. Sanz-Aparicio, G. Baldominos, 1993 .

Synthesis, and structural, conformational and pharmacological studies of new fentanyl derivatives of the norgranatane system

J. Fayós, F. Gago, J. Sanz-Aparicio, 1992 .

A novel C,D-spirodioxene taxoid synthesized through an unexpected Pd-mediated ring cyclization.

F. Gago, P. A. Sánchez‐Murcia, W. Fang, 2016, Organic & biomolecular chemistry.

Molecular determinants of topoisomerase I poisoning by lamellarins: comparison with camptothecin and structure-activity relationships.

C. Bailly, F. Gago, E. Marco, 2005, Journal of medicinal chemistry.

Silyl Assistance in the Intramolecular Addition of Pyridyl Radicals onto Pyridines and Quinolines

F. Gago, P. A. Sánchez‐Murcia, F. Filace, 2016 .

Benzo[f]azino[2,1-a]phthalazinium cations: novel DNA intercalating chromophores with antiproliferative activity.

J. Vaquero, F. Gago, J. Alvarez-Builla, 2004, Journal of medicinal chemistry.

Recognition elements that determine affinity and sequence-specific binding to DNA of 2QN, a biosynthetic bis-quinoline analogue of echinomycin.

M. Waring, C. Bailly, F. Gago, 1999, Anti-cancer drug design.

Regiospecific Synthesis and Anti-Human Immunodeficiency Virus Activity of Novel 5-Substituted N-Alkylcarbamoyl and N,N-Dialkyl Carbamoyl 1,2,3-Triazole-TSAO Analogues

E. De Clercq, F. Gago, J. Balzarini, 1998, Antiviral chemistry & chemotherapy.

Synthesis, activity, and molecular modeling studies of novel human aldose reductase inhibitors based on a marine natural product.

S. Luengo, F. Gago, I. Reymundo, 2003, Journal of medicinal chemistry.

Human Mitochondrial Thymidine Kinase Is Selectively Inhibited by 3′-Thiourea Derivatives of β-Thymidine: Identification of Residues Crucial for Both Inhibition and Catalytic Activity

S. van Calenbergh, F. Gago, J. Balzarini, 2009, Molecular Pharmacology.

Synthesis and biological evaluation of a new series of highly functionalized 7'-homo-anhydrovinblastine derivatives.

F. Gago, J. Bignon, F. Roussi, 2013, Journal of medicinal chemistry.

Dimerization inhibitors of HIV-1 reverse transcriptase, protease and integrase: a single mode of inhibition for the three HIV enzymes?

F. Gago, M. Camarasa, S. Velázquez, 2006, Antiviral research.

TSAO compounds: the comprehensive story of a unique family of HIV-1 specific inhibitors of reverse transcriptase.

F. Gago, J. Balzarini, M. Camarasa, 2004, Current topics in medicinal chemistry.

One-pot synthesis of vinca alkaloids-phomopsin hybrids.

F. Gago, J. Bignon, F. Roussi, 2014, Journal of medicinal chemistry.

Pyridazino-pyrrolo-quinoxalinium salts as highly potent and selective leishmanicidal agents targeting trypanothione reductase.

F. Gago, M. Toro, P. Sánchez-Alonso, 2021, European journal of medicinal chemistry.

Microwave-assisted synthesis of potent PDE7 inhibitors containing a thienopyrimidin-4-amine scaffold.

J. Vaquero, F. Gago, Á. Cortés-Cabrera, 2014, Organic & biomolecular chemistry.

Synthesis and DNA Binding Properties of ?-Carbolinium Derivatives and Benzologues

J. Vaquero, F. Gago, M. Rodrigo, 1996 .

Reaction mechanism of nucleoside 2'-deoxyribosyltransferases: free-energy landscape supports an oxocarbenium ion as the reaction intermediate.

F. Gago, J. Fernández‐Lucas, L. González, 2019, Organic & biomolecular chemistry.

Enzymatic Synthesis of Therapeutic Nucleosides using a Highly Versatile Purine Nucleoside 2’‐DeoxyribosylTransferase from Trypanosoma brucei

F. Gago, J. Fernández‐Lucas, M. D. Blanco, 2018, ChemCatChem.

Unravelling the covalent binding of zampanolide and taccalonolide AJ to a minimalist representation of a human microtubule

Álvaro Cortés Cabrera, Federico Gago, Pedro A. Sánchez-Murcia, 2019, J. Comput. Aided Mol. Des..

Relevance of the Fanconi anemia pathway in the response of human cells to trabectedin

J. Vaquero, F. Gago, E. Marco, 2008, Molecular Cancer Therapeutics.

Further insight into the DNA recognition mechanism of trabectedin from the differential affinity of its demethylated analogue ecteinascidin ET729 for the triplet DNA binding site CGA.

C. Bailly, F. Gago, E. Marco, 2006, Journal of medicinal chemistry.

DNA Structural Similarity in the 2:1 Complexes of the Antitumor Drugs Trabectedin (Yondelis) and Chromomycin A3 with an Oligonucleotide Sequence Containing Two Adjacent TGG Binding Sites on Opposing Strands

F. Gago, E. Marco, 2005, Molecular Pharmacology.

Stacking interactions and intercalative DNA binding.

F. Gago, F Gago, 1998, Methods.

Guanidinium receptors as enantioselective amino acid membrane carriers.

Michiel Van Gool, F. Gago, P. Prados, 2001, Journal of the American Chemical Society.

A Designed Non‐Peptidic Receptor that Mimics the Phosphocholine Binding Site of the McPC603 Antibody

A. Ortiz, F. Gago, M. Pons, 1996 .

Molecular Recognition of Dinucleotides and Amino Acids by Artificial Receptors Containing a Bicyclic Guanidinium Subunit

F. Gago, J. D. Mendoza, 1994 .

Investigation of the complexation between cyclodextrins and medetomidine enantiomers by capillary electrophoresis, NMR spectroscopy and molecular modeling.

G. Scriba, F. Gago, A. Salgado, 2018, Journal of chromatography. A.

Development of a new family of conformationally restricted peptides as potent nucleators of beta-turns. Design, synthesis, structure, and biological evaluation of a beta-lactam peptide analogue of melanostatin.

Raluca M. Fratila, Ana M. Benito, F. Gago, 2003, Journal of the American Chemical Society.

Quantitative analysis of substrate specificity of haloalkane dehalogenase LinB from Sphingomonas paucimobilis UT26.

Yuji Nagata, Jirí Damborský, Federico Gago, 2005, Biochemistry.

Restoration of Microtubule Interaction and Cytotoxicity in D-seco Taxanes upon Incorporation of 20-Hydroxymethyl-4-allyloxy Groups.

J. Snyder, F. Gago, J. Díaz, 2015, Organic letters.

Solution Structure and Stability of Tryptophan‐Containing Nucleopeptide Duplexes

Carlos González, F. Gago, A. Grandas, 2003, Chembiochem : a European journal of chemical biology.

Improving the antiviral efficacy and selectivity of HIV-1 reverse transcriptase inhibitor TSAO-T by the introduction of functional groups at the N-3 position.

E. De Clercq, F. Gago, J. Balzarini, 2005, Journal of medicinal chemistry.

XPF-dependent DNA breaks and RNA polymerase II arrest induced by antitumor DNA interstrand crosslinking-mimetic alkaloids.

Juan A. Bueren-Calabuig, J. Bueren-Calabuig, F. Gago, 2011, Chemistry & biology.

Tubulin-based structure-affinity relationships for antimitotic Vinca alkaloids.

F. Gago, A. Morreale, C. Coderch, 2012, Anti-cancer agents in medicinal chemistry.

A 3.(ET743)-DNA complex that both resembles an RNA-DNA hybrid and mimicks zinc finger-induced DNA structural distortions.

J. Mendieta, F. Gago, E. Marco, 2002, Journal of medicinal chemistry.

Molecular model of the interaction between nimesulide and human cyclooxygenase-2.

F. Gago, C. Pérez, R. García-Nieto, 1999, Rheumatology.

Structure–affinity relationships for the binding of actinomycin D to DNA

Federico Gago, Angel R. Ortiz, José Gallego, 1997, J. Comput. Aided Mol. Des..

Optimization of taxane binding to microtubules: binding affinity dissection and incremental construction of a high-affinity analog of paclitaxel.

Federico Gago, F. Gago, I. Barasoain, 2008, Chemistry & biology.

Esterase LpEst1 from Lactobacillus plantarum: A Novel and Atypical Member of the αβ Hydrolase Superfamily of Enzymes

F. Gago, B. de Las Rivas, R. Muñoz, 2014, PloS one.

Pharmacological properties of nimesulide

F. Gago, C. Tassorelli, G. Sandrini, 2005 .

Distinct binding of cetirizine enantiomers to human serum albumin and the human histamine receptor H1

Almudena Perona, Federico Gago, Alberto Mills, 2020, Journal of Computer-Aided Molecular Design.

Understanding the Key Factors that Control the Inhibition of Type II Dehydroquinase by (2R)‐2‐Benzyl‐3‐dehydroquinic Acids

J. Otero, F. Gago, A. Hawkins, 2010, ChemMedChem.

Azinium-N-(2′-azinyl)aminides: synthesis, structure and reactivity

F. Gago, P. Gómez-Sal, M. Fajardo, 1994 .

New 3-(2'-benzimidazolyl)imidazo[1,2-a]pyridinium mesomeric betaines. Synthesis and structure

A. Ortiz, J. Vaquero, F. Gago, 1993 .

DNA sequence-specific reading by echinomycin: role of hydrogen bonding and stacking interactions.

F. J. Luque, M. Orozco, F. Gago, 1994, Journal of medicinal chemistry.

Structure, physiological role, and specific inhibitors of human thymidine kinase 2 (TK2): Present and future

Jan Balzarini, Federico Gago, F. Gago, 2008, Medicinal research reviews.

Mitochondrial thymidine kinase inhibitors.

F. Gago, J. Balzarini, M. Camarasa, 2005, Current topics in medicinal chemistry.

Improving the selectivity of acyclic nucleoside analogues as inhibitors of human mitochondrial thymidine kinase: replacement of a triphenylmethoxy moiety with substituted amines and carboxamides.

F. Gago, J. Balzarini, A. Karlsson, 2003, Bioorganic & medicinal chemistry letters.

Hiv-1 Specific Reverse Transcriptase Inhibitors: why are Tsao-Nucleosides so Unique?

E. De Clercq, F. Gago, J. Balzarini, 2000 .

Identification of a putative binding site for [2',5'-bis-O-(tert-butyldimethylsilyl)-beta-D-ribofuranosyl]-3'-spiro-5''-(4''-amino-1'',2''-oxathiole-2'',2''-dioxide)thymine (TSAO) derivatives at the p51-p66 interface of HIV-1 reverse transcriptase.

F. Gago, J. Balzarini, M. Camarasa, 2001, Journal of medicinal chemistry.

Discovery of TSAO derivatives with an unusual HIV-1 activity/resistance profile.

E. De Clercq, F. Gago, K. Van Laethem, 2006, Antiviral research.

Synthesis of 3' '-substituted TSAO derivatives with anti-HIV-1 and anti-HIV-2 activity through an efficient palladium-catalyzed cross-coupling approach.

E. De Clercq, F. Gago, J. Balzarini, 2002, Journal of medicinal chemistry.

2′-Deoxyribosyltransferase from Leishmania mexicana, an efficient biocatalyst for one-pot, one-step synthesis of nucleosides from poorly soluble purine bases

F. Gago, J. Fernández‐Lucas, P. A. Sánchez‐Murcia, 2017, Applied Microbiology and Biotechnology.

Recent advances in thymidine kinase 2 (TK2) inhibitors and new perspectives for potential applications.

F. Gago, J. Balzarini, A. Karlsson, 2012, Current pharmaceutical design.

Analogues of TSAO-T as the First Sugar Derivatives That Specifically Inhibit HIV-1 Reverse Transcriptase

F. Gago, J. Perez-Perez, J. Balzarini, 1998 .

Abasic analogues of TSAO-T as the first sugar derivatives that specifically inhibit HIV-1 reverse transcriptase.

E. De Clercq, F. Gago, J. Balzarini, 1998, Journal of medicinal chemistry.

Novel 3′-Spiro Nucleoside Analogues of TSAO-T. Part II. a Comparative Study Based on NMR Conformational Analysis in Solution and Theoretical Calculations

F. Gago, J. Balzarini, M. Jimeno, 1998, Antiviral chemistry & chemotherapy.

Rational modification of human synovial fluid phospholipase A2 inhibitors.

R C Wade, R. Wade, A. Ortiz, 1994, Journal of medicinal chemistry.

Unexpected Results in the Reaction of 5′-Tosyl TSAO-m3T With Amines

F. Gago, A. Esteban-Gamboa, J. Balzarini, 1999 .

Characterization of pyrimidine nucleoside phosphorylase of Mycoplasma hyorhinis: implications for the clinical efficacy of nucleoside analogues.

F. Gago, J. Balzarini, S. Liekens, 2012, The Biochemical journal.

Role of histidine-85 in the catalytic mechanism of thymidine phosphorylase as assessed by targeted molecular dynamics simulations and quantum mechanical calculations.

J. Mendieta, F. Gago, J. Balzarini, 2004, Biochemistry.

The dual role of thymidine phosphorylase in cancer development and chemotherapy

F. Gago, J. Balzarini, A. Bronckaers, 2009, Medicinal research reviews.

The Pyrimidine Nucleoside Phosphorylase of Mycoplasma hyorhinis and How It May Affect Nucleoside-Based Therapy

F. Gago, J. Balzarini, S. Liekens, 2014, Nucleosides, nucleotides & nucleic acids.

Exploring Acyclic Nucleoside Analogues as Inhibitors of Mycobacterium tuberculosis Thymidylate Kinase

H. Munier-Lehmann, L. Rigouts, D. Douguet, 2008, ChemMedChem.

Conservation of antiviral activity and improved selectivity in PMEO-DAPym upon pyrimidine to triazine scaffold hopping.

F. Gago, J. Balzarini, M. Camarasa, 2015, Antiviral research.

Introduction of a Fluorine Atom at C3 of 3-Deazauridine Shifts Its Antimetabolic Activity from Inhibition of CTP Synthetase to Inhibition of Orotidylate Decarboxylase, an Early Event in the de Novo Pyrimidine Nucleotide Biosynthesis Pathway*

A. V. van Kuilenburg, F. Gago, W. Kulik, 2012, The Journal of Biological Chemistry.

Structure‐Guided Tuning of a Selectivity Switch towards Ribonucleosides in Trypanosoma brucei Purine Nucleoside 2′‐Deoxyribosyltransferase

F. Gago, J. Fernández‐Lucas, J. Del Arco, 2019, Chembiochem : a European journal of chemical biology.

Stepwise Simulation of 3,5-Dihydro-5-methylidene-4H-imidazol-4-one (MIO) Biogenesis in Histidine Ammonia-lyase.

Juan A. Bueren-Calabuig, J. Bueren-Calabuig, F. Gago, 2016, Biochemistry.

A computational fragment-based de novo design protocol guided by ligand efficiency indices (LEI).

Antonio Morreale, Federico Gago, Álvaro Cortés-Cabrera, 2015, Methods in molecular biology.

(F)uridylylated Peptides Linked to VPg1 of Foot-and- Mouth Disease Virus (FMDV): Design, Synthesis and X-Ray Crystallography of the Complexes with FMDV RNA-Dependent RNA Polymerase

F. Gago, N. Verdaguer, M. Camarasa, 2019, Molecules.

5′‐Trityl‐Substituted Thymidine Derivatives as a Novel Class of Antileishmanial Agents: Leishmania infantum EndoG as a Potential Target

F. Gago, A. Gigante, M. Camarasa, 2013, ChemMedChem.

Identification of the minimal conserved structure of HIV-1 protease in the presence and absence of drug pressure

F. Ceccherini‐Silberstein, F. Gago, A. Antinori, 2004, AIDS.

The Amino Acid Asn136 in HIV-1 Reverse Transcriptase (RT) Maintains Efficient Association of Both RT Subunits and Enables the Rational Design of Novel RT Inhibitors

E. De Clercq, F. Ceccherini‐Silberstein, A. Chedad, 2005, Molecular Pharmacology.

High Sequence Conservation of Human Immunodeficiency Virus Type 1 Reverse Transcriptase under Drug Pressure despite the Continuous Appearance of Mutations

F. Ceccherini‐Silberstein, F. Gago, A. Antinori, 2005, Journal of Virology.

On the Need to Tell Apart Fraternal Twins eEF1A1 and eEF1A2, and Their Respective Outfits

F. Gago, Alberto Mills, 2021, International journal of molecular sciences.

Recognition and Activation of the Plant AKT1 Potassium Channel by the Kinase CIPK231[OPEN]

F. Gago, J. Benavente, F. J. Quintero, 2020, Plant Physiology.

Structural basis for the binding of didemnins to human elongation factor eEF1A and rationale for the potent antitumor activity of these marine natural products.

F. Gago, E. Marco, S. Martín-Santamaría, 2004, Journal of medicinal chemistry.

Molecular simulations of drug-receptor complexes in anticancer research.

Federico Gago, F. Gago, 2012, Future medicinal chemistry.

Modular Architecture and Unique Teichoic Acid Recognition Features of Choline-Binding Protein L (CbpL) Contributing to Pneumococcal Pathogenesis

F. Gago, D. Pantoja-Uceda, J. Hermoso, 2016, Scientific Reports.

Advances in the chemistry and pharmacology of ecteinascidins, a promising new class of anti-cancer agents.

F. Gago, E. Marco, R. García-Nieto, 2001, Current medicinal chemistry. Anti-cancer agents.

Comparison of hydrocarbon-and lactam-bridged cyclic peptides as dimerization inhibitors of Leishmania infantum trypanothione reductase

F. Gago, M. Toro, M. Camarasa, 2015 .

Assessment by molecular dynamics simulations of the structural determinants of DNA-binding specificity for transcription factor Sp1.

Federico Gago, Raquel García-Nieto, F. Gago, 2003, Journal of molecular biology.

A functional BH3 domain in an aquaporin from Leishmania infantum

F. Gago, V. Gonzalez, N. Fasel, 2016, Cell Death Discovery.

Regulation of cyclooxygenase activity by metamizol.

F. Gago, S. Alemany, R. De Gregorio, 1999, European journal of pharmacology.

Identification of NEK3 and MOK as novel targets for lithium

P. Petrone, F. Gago, Alvaro Cortés Cabrera, 2019, Chemical biology & drug design.

Comparison of ultra‐fast 2D and 3D ligand and target descriptors for side effect prediction and network analysis in polypharmacology

Garrett M Morris, Paul W Finn, Antonio Morreale, 2013, British journal of pharmacology.

Atomistic insight into sequence-directed DNA bending and minicircle formation propensity in the absence and presence of phased A-tracts

Federico Gago, Alberto Mills, F. Gago, 2020, Journal of Computer-Aided Molecular Design.

Organotropic dendrons with high potency as HIV-1, HIV-2 and EV-A71 cell entry inhibitors.

F. Gago, J. Neyts, D. Schols, 2022, European journal of medicinal chemistry.

A SCAFFOLD SIMPLIFICATION STRATEGY LEADS TO A NOVEL GENERATION OF DUAL HUMAN IMMUNODEFICIENCY VIRUS AND ENTEROVIRUS-A71 ENTRY INHIBITORS.

F. Gago, S. Hafenstein, L. Delang, 2019, Journal of medicinal chemistry.

Insertion of an Amphipathic Linker in a Tetrapodal Tryptophan Derivative Leads to a Novel and Highly Potent Entry Inhibitor of Enterovirus A71 Clinical Isolates

F. Gago, J. Neyts, D. Schols, 2023, International Journal of Molecular Sciences.

Multivalent Tryptophan‐ and Tyrosine‐Containing [60]Fullerene Hexa‐Adducts as Dual HIV and Enterovirus A71 Entry Inhibitors

F. Gago, J. Neyts, N. Martín, 2021, Chemistry.

Mutational Pathways, Resistance Profile, and Side Effects of Cyanovirin Relative to Human Immunodeficiency Virus Type 1 Strains with N-Glycan Deletions in Their gp120 Envelopes

F. Gago, K. Van Laethem, J. Balzarini, 2006, Journal of Virology.

Structural and mechanistic insight into DNA bending by antitumour calicheamicins.

F. Gago, Alberto Mills, 2021, Organic & biomolecular chemistry.

Protein–protein interactions at an enzyme–substrate interface: Characterization of transient reaction intermediates throughout a full catalytic cycle of Escherichia coli thioredoxin reductase

Federico Gago, F. Gago, David Rodriguez-Larrea, 2010, Proteins.

Generation of endoplasmic reticulum stress and inhibition of autophagy by plitidepsin induces proteotoxic apoptosis in cancer cells.

F. Gago, C. de Haro, P. Avilés, 2019, Biochemical pharmacology.

Binding of eEF1A2 to the RNA-dependent protein kinase PKR modulates its activity and promotes tumour cell survival

F. Gago, C. Galmarini, J. F. Martínez-Leal, 2018, British Journal of Cancer.

Structural rationale for the cross-resistance of tumor cells bearing the A399V variant of elongation factor eEF1A1 to the structurally unrelated didemnin B, ternatin, nannocystin A and ansatrienin B

Federico Gago, Pedro A. Sánchez-Murcia, Álvaro Cortés-Cabrera, 2017, Journal of Computer-Aided Molecular Design.

Reliability of comparative molecular field analysis models: effects of data scaling and variable selection using a set of human synovial fluid phospholipase A2 inhibitors.

M Pastor, R C Wade, R. Wade, 1997, Journal of medicinal chemistry.

Implications of a consensus recognition site for phosphatidylcholine separate from the active site in cobra venom phospholipases A2.

A. Ortiz, M. Pisabarro, F. Gago, 1992, Biochemistry.

Antitumor activity, X-ray crystal structure, and DNA binding properties of thiocoraline A, a natural bisintercalating thiodepsipeptide.

C. Bailly, J. Vaquero, F. Gago, 2007, Journal of medicinal chemistry.

Insight into the sequence-specific elements leading to increased DNA bending and ligase-mediated circularization propensity by antitumor trabectedin

Federico Gago, Alberto Mills, F. Gago, 2021, Journal of Computer-Aided Molecular Design.

Structural insight into the stabilization of microtubules by taxanes

M. Steinmetz, K. Altmann, F. Gago, 2022, bioRxiv.

ET-18-OCH3 (edelfosine): a selective antitumour lipid targeting apoptosis through intracellular activation of Fas/CD95 death receptor.

F. Gago, F. Mollinedo, C. Gajate, 2004, Current medicinal chemistry.

Probing the Dimerization Interface of Leishmania infantum Trypanothione Reductase with Site‐Directed Mutagenesis and Short Peptides

F. Gago, M. Toro, M. Camarasa, 2013, Chembiochem : a European journal of chemical biology.

Pseudoirreversible slow‐binding inhibition of trypanothione reductase by a protein–protein interaction disruptor

F. Gago, M. Toro, M. Camarasa, 2020, British journal of pharmacology.

Modulation of binding strength in several classes of active site inhibitors of acetylcholinesterase studied by comparative binding energy analysis.

F. J. Luque, Federico Gago, F Javier Luque, 2004, Journal of medicinal chemistry.

HIV protease inhibition: limited recent progress and advances in understanding current pitfalls.

F. Gago, F. Rodríguez-Barrios, Fátima Rodríguez-Barrios, 2004, Current topics in medicinal chemistry.

Stabilizing Protein-Protein-Interactions with Multivalent Ligands

F. Gago, M. Toro, M. Camarasa, 2015 .

Computational Approaches to Enzyme Inhibition by Marine Natural Products in the Search for New Drugs

F. Gago, 2023, Marine drugs.

Temperature-induced melting of double-stranded DNA in the absence and presence of covalently bonded antitumour drugs: insight from molecular dynamics simulations

Juan A. Bueren-Calabuig, J. Bueren-Calabuig, F. Gago, 2011, Nucleic acids research.

Molecular recognition of epothilones by microtubules and tubulin dimers revealed by biochemical and NMR approaches.

K. Altmann, F. Gago, T. Carlomagno, 2014, ACS chemical biology.

Molecular dynamics simulations of the bis-intercalated complexes of ditercalinium and Flexi-Di with the hexanucleotide d(GCGCGC)2: theoretical analysis of the interaction and rationale for the sequence binding specificity.

A. Ortiz, F. Gago, B. de Pascual-Teresa, 1996, Journal of medicinal chemistry.

Molecular pharmacology and antitumor activity of in several human cancer cell lines

J. Bueren-Calabuig, F. Gago, J. Leal, 2019 .

Suppression of the acuH13 and acuH31 nonsense mutations in the carnitine/acylcarnitine translocase (acuH) gene of Aspergillus nidulans by the G265S substitution in the domain 2 of the release factor eRF1.

F. Gago, E. Marco, F. Laborda, 2007, Fungal genetics and biology : FG & B.

ALFA: Automatic Ligand Flexibility Assignment

Álvaro Cortés Cabrera, Antonio Morreale, Javier Klett, 2014, J. Chem. Inf. Model..

Identification of aldo-keto reductase AKR1B10 as a selective target for modification and inhibition by prostaglandin A(1): implications for antitumoral activity.

F. Gago, J. Timms, Beatriz Díez-Dacal, 2011, Cancer research.

334 Aplidin: first in class compound targeting EEF1A in tumor cells

F. Gago, C. Galmarini, L. García-Fernández, 2014 .

Assessment of solvation effects on calculated binding affinity differences: trypsin inhibition by flavonoids as a model system for congeneric series.

A. Ortiz, F. Gago, A R Ortiz, 1997, Journal of medicinal chemistry.

Intramolecular cation-pi interactions as the driving force to restrict the conformation of certain nucleosides.

F. Gago, M. Camarasa, M. Jimeno, 2010, The Journal of organic chemistry.

A Series of Enthalpically Optimized Docetaxel Analogues Exhibiting Enhanced Antitumor Activity and Water Solubility.

F. Gago, Mengqi Guo, P. A. Sánchez‐Murcia, 2018, Journal of natural products.

Pyrrolopyrimidine vs Imidazole-Phenyl-Thiazole Scaffolds in Nonpeptidic Dimerization Inhibitors of Leishmania infantum Trypanothione Reductase.

F. Gago, J. Hermoso, M. Camarasa, 2019, ACS infectious diseases.

Solution structure determination by two-dimensional 1H NMR of omega-conotoxin MVIID, a calcium channel blocker peptide.

F. Gago, P. Sevilla, C. Civera, 1999, Biochemical and biophysical research communications.

Molecular dynamics simulations of the conformational changes of the glutamate receptor ligand‐binding core in the presence of glutamate and kainate

J. Mendieta, F. Gago, G. Ramı́rez, 2001, Proteins.

Devising a Structural Basis for the Potent Cytotoxic Effects of Ecteinascidin 743

F. Gago, L. Hurley, 2004 .

Correlation of octanol/water partition coefficients with hydrophobicity measurements obtained by micellar chromatography

F. Gago, J. Elguero, J. Díez-Masa, 1987 .

The structure and flexibility analysis of the Arabidopsis synaptotagmin 1 reveal the basis of its regulation at membrane contact sites

F. Gago, J. Benavente, M. Botella, 2021, Life Science Alliance.

Role of stacking interactions in the binding sequence preferences of DNA bis-intercalators: insight from thermodynamic integration free energy simulations

F. J. Luque, F. Gago, E. Marco, 2005, Nucleic acids research.

Solution structure and stability of a disulfide cross-linked nucleopeptide duplex.

F. Gago, A. Grandas, I. Gómez-Pinto, 2003, Chemical communications.

Binding of echinomycin to d(GCGC)2 and d(CCGG)2: distinct stacking interactions dictate the sequence-dependent formation of Hoogsteen base pairs.

F. J. Luque, M. Orozco, F. Gago, 1994, Journal of biomolecular structure & dynamics.

A molecular dynamics study of the bis-intercalation complexes of echinomycin with d(ACGT)2 and d(TCGA)2: rationale for sequence-specific Hoogsteen base pairing.

A. Ortiz, F. Gago, J. Gallego, 1993, Journal of medicinal chemistry.

Dependent Formation of Hoogsteen Base Pairs

M. Orozco, F. Gago, J. Gallego, 2012 .

AZINO-FUSED BENZIMIDAZOLIUM SALTS AS DNA INTERCALATING AGENTS. 2.

Federico Gago, Joaquín Pastor, Beatriz de Pascual-Teresa, 1997 .

Synthesis and Cytotoxicity of 7,9-O-Linked Macrocyclic C-Seco Taxoids

F. Gago, Yu Zhao, Alberto Mills, 2019, Molecules.

Automated docking and molecular dynamics simulations of nimesulide in the cyclooxygenase active site of human prostaglandin-endoperoxide synthase-2 (COX-2)

Carlos Pérez, Federico Gago, Raquel García-Nieto, 2000, J. Comput. Aided Mol. Des..

Pro-death activity of a BH3 domain in an aquaporin from the protozoan parasite Leishmania

F. Gago, P. A. Sánchez‐Murcia, H. de Lucio, 2016, Cell Death and Disease.

gCOMBINE: A graphical user interface to perform structure‐based comparative binding energy (COMBINE) analysis on a set of ligand‐receptor complexes

Antonio Morreale, Javier Klett, Rubén Gil-Redondo, 2010, Proteins.

Binding of 5'-GMP to the GluR2 AMPA receptor: insight from targeted molecular dynamics simulations.

J. Mendieta, F. Gago, G. Ramı́rez, 2005, Biochemistry.

Enantioselective oxidation of galactitol 1-phosphate by galactitol-1-phosphate 5-dehydrogenase from Escherichia coli.

F. Gago, B. de Las Rivas, R. Muñoz, 2015, Acta crystallographica. Section D, Biological crystallography.

Bending of DNA upon Binding of Ecteinascidin 743 and Phthalascidin 650 Studied by Unrestrained Molecular Dynamics Simulations

F. Gago, R. García-Nieto, I. Manzanares, 2000 .

The molecular basis of resilience to the effect of the Lys103Asn mutation in non-nucleoside HIV-1 reverse transcriptase inhibitors studied by targeted molecular dynamics simulations.

Jan Balzarini, Federico Gago, F. Gago, 2005, Journal of the American Chemical Society.

Understanding the basis of resistance in the irksome Lys103Asn HIV-1 reverse transcriptase mutant through targeted molecular dynamics simulations.

F. Gago, F. Rodríguez-Barrios, Fátima Rodríguez-Barrios, 2004, Journal of the American Chemical Society.

Modulation of taxane binding to tubulin curved and straight conformations by systematic 3'N modification provides for improved microtubule binding, persistent cytotoxicity and in vivo potency.

F. Gago, J. Díaz, F. Josa-Prado, 2023, European journal of medicinal chemistry.

Mechanistic insight into the reaction catalysed by bacterial type II dehydroquinases.

F. Gago, A. Hawkins, C. González‐Bello, 2014, The Biochemical journal.

Cold-induced aldimine bond cleavage by Tris in Bacillus subtilis alanine racemase.

F. Cava, F. Gago, J. Hermoso, 2019, Organic & biomolecular chemistry.

Phosphorylation modulates the alpha-helical structure and polymerization of a peptide from the third tau microtubule-binding repeat.

Federico Gago, Jesús Mendieta, Jesús Avila, 2005, Biochimica et biophysica acta.

VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface

Álvaro Cortés Cabrera, Antonio Morreale, Almudena Perona, 2011, J. Comput. Aided Mol. Des..

Alternative Approaches to Understand Microtubule Cap Morphology and Function

F. Gago, M. A. Oliva, J. Díaz, 2023, ACS omega.

Molecular basis of the final step of cell division in Streptococcus pneumoniae

F. Gago, I. Muñoz, R. Molina, 2023, Cell reports.

Hydrophobicity of Heterocycles: Determination of the π Values of Substituents on N‐Phenylpyrazoles

M. Pastor, F. Gago, J. Elguero, 1994 .

Netropsin binding to poly[d(IC)].poly[IC)] and poly[d(GC].poly[d(GC)]: a computer simulation.

F. Gago, W. Richards, 1990, Molecular pharmacology.

The binding of nonintercalative drugs to alternating DNA sequences.

F. Gago, C. Reynolds, W. Richards, 1989, Molecular pharmacology.

CRDOCK: An Ultrafast Multipurpose Protein-Ligand Docking Tool

Álvaro Cortés Cabrera, Federico Gago, Antonio Morreale, 2012, J. Chem. Inf. Model..

3D-QSAR methods on the basis of ligand–receptor complexes. Application of COMBINE and GRID/GOLPE methodologies to a series of CYP1A2 ligands

Ferran Sanz, Juan José Lozano, Nuria B. Centeno, 2000, J. Comput. Aided Mol. Des..

A reverse combination of structure-based and ligand-based strategies for virtual screening

Álvaro Cortés Cabrera, Federico Gago, Antonio Morreale, 2012, Journal of Computer-Aided Molecular Design.

Binding of eEF1A2 to the RNA-dependent protein kinase PKR modulates its activity and promotes tumour cell survival

F. Gago, C. Galmarini, M. Muñoz-Alonso, 2018, British Journal of Cancer.

Structural Landscape of the Transition from an ssDNA Dumbbell Plus Its Complementary Hairpin to a dsDNA Microcircle Via a Kissing Loop Intermediate

F. Gago, Alberto Mills, 2021, Molecules.

AtlasCBS: a web server to map and explore chemico-biological space

Álvaro Cortés Cabrera, Antonio Morreale, Celerino Abad-Zapatero, 2012, Journal of Computer-Aided Molecular Design.

Comparative binding energy analysis of the substrate specificity of haloalkane dehalogenase from Xanthobacter autotrophicus GJ10.

R C Wade, R. Wade, A. Ortiz, 2001, Biochemistry.

Group contributions to hydrophobicity and elution behaviour of pyridine derivatives in reversed-phase high-performance liquid chromatography.

F. Gago, J. Elguero, J. Alvarez-Builla, 1988, Journal of chromatography.

Inhibitory effects of marine‐derived DNA‐binding anti‐tumour tetrahydroisoquinolines on the Fanconi anaemia pathway

F. Gago, C. Galmarini, J. Bueren, 2013, British journal of pharmacology.

Comparative Binding Energy Analysis

Federico Gago, Angel R. Ortiz, Rebecca C. Wade, 2002 .

Making sense of the past: hyperstability of ancestral thioredoxins explained by free energy simulations.

F. Gago, P. A. Sánchez‐Murcia, Álvaro Cortés Cabrera, 2017, Physical chemistry chemical physics : PCCP.

Protein–protein interactions at an enzyme–substrate interface: Characterization of transient reaction intermediates throughout a full catalytic cycle of Escherichia coli thioredoxin reductase

F. Gago, David Rodriguez-Larrea, J. M. Sanchez-Ruiz, 2010, Proteins.

Stepwise simulation of 4-methylidene-imidazole-5- one (MIO) biogenesis in histidine ammonia lyase

Juan A. Bueren-Calabuig, F. Gago, M. Camacho-Artacho, 2016 .

Ligand-Based Drug Discovery and Design

Antonio Morreale, Federico Gago, Álvaro Cortés-Cabrera, 2015 .