Ikerbasque Research Associate
0000-0003-0105-4337Gonzalo Jiménez-Osés received his PhD from University of La Rioja (UR) in 2007 working on experimental organic synthesis, then moved to University of Zaragoza-CSIC (2007-2010) first as a postdoctoral associate and then as a lecturer working on heterogeneous metal catalysis.
He then moved to University of California, Los Angeles (UCLA, 2010-2015) first as a postdoctoral fellow then as a research associate working with Ken Houk on computational chemistry. After a short period back at UR as a Ramon y Cajal research fellow (2015-2018), he is currently leader of the Computational Chemistry group at CIC bioGUNE since 2019.
His research is highly collaborative and cross-disciplinary by nature, and it is embodied in a very productive network of collaborators with top laboratories around the world leading the fields of enzyme design/engineering (Arnold, Hilvert, Tang, Sherman), bioorthogonal chemistry (Bernardes), glycobiology (Jiménez-Barbero, Boons) and antimicrobial peptides (van der Donk), to name a few. As a result of these intense, high-quality collaborations, Gonzalo has published around 100 peer-reviewed articles -nearly all of them in first quartile- including frequent contributions to Nature Chemistry, Nature Chemical Biology, Nature Communications and the Journal of the American Chemical Society. He has attracted funding from public institutions as a principal investigator, has been invited to give lectures at prestigious institutions and meetings (Cambridge, Kyoto, EuChems, ACS) and received a number of awards such as the UR Young Investigator Award, the Suschem Postdoc Award, the Amgen Award for Postdoctoral Research and the MBI Research Excellence Award. He is also actively involved in outreach activities and bringing science closer to society, being the president of the Young Chemists division of the Royal Spanish Society of Chemistry (RSEQ) and secretary of the RSEQ Chemistry & Computation group that he recently contributed to create.
Gonzalo’s research resides in the interphase between Chemistry, Biology and Computation, and uses state-of-the art multiscale simulation methods to predict and understand complex chemical and biological processes such as reaction mechanisms, protein structure/dynamics/function and matter properties. Besides interacting closely with leading experimental groups, his group also develops the synthetic chemistry necessary to validate all theoretical predictions.
Personal Website: www.gonzalojimenezoses.com
Latest Publications
2022
Computational Chemistry is a cross-disciplinary area devoted to the accurate atomistic simulation of chemical and biochemical phenomena, from small-molecule reactions and metal-catalyzed processes to protein folding, dynamics and function. It is at the core of the structure-activity relationship and uses cutting edge technology based on state-of-the art supercomputing, nearly-exact quantum mechanics and multiscale molecular mechanics and dynamics simulations, with strong validation and feedback from experiments.
The Computational Chemistry Group (CCG) at CIC bioGUNE aims to create a solid platform for the theoretical prediction of chemical reactions for bioconjugation, designing and simulation of therapeutic peptides and proteins, and understanding Glycochemistry processes. A strong emphasis is also made on the Computer-Aided Enzyme Engineering and Directed Evolution. These are the main research lines developed at our group:
- Enzyme engineering and evolution: we use computational mutagenesis tools to predict and understand the structure-activity role of mutations in the catalytic performance of enzymes, both for biologically relevant processes and unnatural reactions with potential industrial application. We collaborate with leading biochemistry labs to guide and/or explain laboratory evolution towards stable, selective and highly active biocatalysts.
- Bioorthogonal Chemistry: we develop new concepts and methods based on fundamental chemical processes for the site-selective modification of proteins and antibodies, with strong emphasis on improving stability, bioavailability and spatiotemporal control of therapeutic Antibody-Drug Conjugates (ADCs) with potential clinical applications.
- Drug Discovery: we use synthetic chemistry and in silico tools to generate small molecules and peptides with therapeutic potential for neurodegenerative disorders (amyloidogenesis inhibitors) and infectious diseases (antimicrobial agents).
- Glycobiology: we provide detailed insights on the mechanisms of chemical and biochemical glycosylation processes and develop methods for the structural elucidation of complex glycocalyx components.
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Francesca Peccati
Juan de la Cierva Fellow -
Claudio Daniel Navo Najera
TECHNICIANS / DOCTORAL CANDIDATES -
Milagros Muriel Olaya
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Cristina María Segovia Martín
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Sara Alunno Rufini
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Reyes Nuñez Franco
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Angel Torres Mozas
Members
POSTDOCTORAL RESEARCHERLatest Publications
Experimental and Theoretical Analysis of the Thiol-Promoted Fragmentation of 2-Halo-3-tosyl-oxanorbornadienes
Carranza, M; Carmona, AT; Navo, CD; Robina, I; Fratta, S; Newburn, C; Jiménez-Osés, G; Moreno-Vargas, AJ;
ORGANIC LETTERS
2023-10-10
Merging the Isonitrile-Tetrazine (4+1) Cycloaddition and the Ugi Four-Component Reaction into a Single Multicomponent Process
Méndez, Y; Vasco, AV; Ivey, G; Dias, AL; Gierth, P; Sousa, BB; Navo, CD; Torres-Mozas, A; Rodrigues, T; Jiménez-Osés, G; Bernardes, GJL;
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
2023-09-20
Expanding the Substrate Scope of Acyltransferase LovD9 for the Biosynthesis of Statin Analogues
García-Marquina, G; Núñez-Franco, R; Grajales-Hernández, D; Jiménez-Osés, G; López-Gallego, F;
CHEMISTRY-A EUROPEAN JOURNAL
2023-06-05
Molecular Recognition of Glycan-Bearing Glycomacromolecules Presented at Membrane Surfaces by Lectins: An NMR View
Lete, MG; Hoffmann, M; Schomann, N; Martínez-Castillo, A; Peccati, F; Konietzny, PB; Delgado, S; Snyder, NL; Jiménez-Oses, G; Abrescia, NGA; Ardá, A; Hartmann, L; Jiménez-Barbero, J;
ACS OMEGA
2023-05-03
Expanding Transition Metal-Mediated Bioorthogonal Decaging to Include C-C Bond Cleavage Reactions
Dal Forno, GM; Latocheski, E; Machado, AB; Becher, J; Dunsmore, L; St John, AL; Oliveira, BL; Navo, CD; Jiménez-Osés, G; Fior, R; Domingos, JB; Bernardes, GJL;
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2023-05-03
Highly Diastereoselective Multicomponent Synthesis of Spirocyclopropyl Oxindoles Enabled by Rare-Earth Metal Salts
Tallarida, MA; Olivito, F; Navo, CD; Algieri, V; Jiritano, A; Costanzo, P; Poveda, A; Moure, MJ; Jiménez-Barbero, J; Maiuolo, L; Jiménez-Osés, G; De Nino, A;
ORGANIC LETTERS
2023-04-26
Molecular dynamics simulations reveal the impact of NUDT15 R139C and R139H variants in structural conformation and dynamics
Gómez-Rubio, E; Garcia-Marin, J;
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
2023-03-04
Synthesis of Fluorescent Lanthipeptide Cytolysin S Analogues by Late-Stage Sulfamidate Ring Opening
Mazo, N; Rahman, IR; Navo, CD; Peregrina, JM; Busto, JH; van der Donk, WA; Jiménez-Osés, G;
ORGANIC LETTERS
2023-02-27
Iridium-Catalyzed ortho-Selective Borylation of Aromatic Amides Enabled by 5-Trifluoromethylated Bipyridine Ligands
Marcos-Atanes, D; Vidal, C; Navo, CD; Peccati, F; Jiménez-Osés, G; Mascareñas, JL;
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
2023-01-24
Accurate Prediction of Enzyme Thermostabilization with Rosetta Using AlphaFold Ensembles
Peccati, F; Alunno-Rufini, S; Jiménez-Osés, G;
JOURNAL OF CHEMICAL INFORMATION AND MODELING
2023-01-16
Structures of the Inhibitory Receptor Siglec-8 in Complex with a High-Affinity Sialoside Analogue and a Therapeutic Antibody
Lenza, MP; Atxabal, U; Nycholat, C; Oyenarte, I; Franconetti, A; Quintana, JI; Delgado, S; Núñez-Franco, R; Marroquin, CTG; Coelho, H; Unione, L; Jiménez-Oses, G; Marcelo, F; Schubert, M; Paulson, ...
JACS AU
2022-12-23
NMR Investigation of Protein-Carbohydrate Interactions: The Recognition of Glycans by Galectins Engineered with Fluorotryptophan Residues
Lete, MG; Franconetti, A; Bertuzzi, S; Delgado, S; Azkargorta, M; Elortza, F; Millet, O; Jiménez-Osés, G; Arda, A; Jiménez-Barbero, J;
CHEMISTRY-A EUROPEAN JOURNAL
2022-12-12
Conformationally Restricted β-Sheet Breaker Peptides Incorporating Cyclic α-Methylisoserine Sulfamidates
Mazo, N; Navo, CD; Peccati, F; Andreo, J; Airoldi, C; Goldsztejn, G; Çarçabal, P; Usabiaga, I; Sodupe, M; Wuttke, S; Busto, JH; Peregrina, JM; Cocinero, EJ; Jiménez-Osés, G;
CHEMISTRY-A EUROPEAN JOURNAL
2022-12-27
Regioselective Synthesis and Molecular Docking Studies of 1,5-Disubstituted 1,2,3-Triazole Derivatives of Pyrimidine Nucleobases
Algieri, V; Costanzo, P; Tallarida, MA; Olivito, F; Jiritano, A; Fiorani, G; Peccati, F; Jiménez-Osés, G; Maiuolo, L; De Nino, A;
MOLECULES
2022-12-01
Studies on the Regioselective Rearrangement of Azanorbornanic Aminyl Radicals into 2,8-Diazabicyclo[3.2.1]oct-2-ene Systems
de Montes, EG; Tallarida, MA; Carmona, AT; Navo, CD; Robina, I; Elías-Rodríguez, P; Jiménez-Osés, G; Moreno-Vargas, AJ;
JOURNAL OF ORGANIC CHEMISTRY
2022-12-01
Towards Enantiomerically Pure Unnatural α-Amino Acids via Photoredox Catalytic 1,4-Additions to a Chiral Dehydroalanine
Oroz, P; Navo, CD; Avenoza, A; Busto, JH; Corzana, F; Jiménez-Osés, G; Peregrina, JM;
JOURNAL OF ORGANIC CHEMISTRY
2022-09-30
Immobilization of Biantennary N-Glycans Leads to Branch Specific Epitope Recognition by LSECtin
Bertuzzi, S; Peccati, F; Serna, S; Artschwager, R; Notova, S; Thépaut, M; Jiménez-Osés, G; Fieschi, F; Reichardt, NC; Jiménez-Barbero, J; Ardá, A;
ACS CENTRAL SCIENCE
2022-09-20
Stereoselective α-Deuteration of Serine, Cysteine, Selenocysteine, and 2,3-Diaminopropanoic Acid Derivatives
Navo, CD; Oroz, P; Mazo, N; Blanco, M; Peregrina, JM; Jimenez-Oses, G;
ORGANIC LETTERS
2022-09-09
Controlled masking and targeted release of redox-cycling ortho-quinones via a C-C bond-cleaving 1,6-elimination
Dunsmore, L; Navo, CD; Becher, J; de Montes, EG; Guerreiro, A; Hoyt, E; Brown, L; Zelenay, V; Mikutis, S; Cooper, J; Barbieri, I; Lawrinowitz, S; Siouve, E; Martin, E; Ruivo, PR; Rodrigues, ...
NATURE CHEMISTRY
2022-06-27
Synthesis of β2,2-Amino Acids by Stereoselective Alkylation of Isoserine Derivatives Followed by Nucleophilic Ring Opening of Quaternary Sulfamidates
Tovillas, P; Navo, CD; Oroz, P; Avenoza, A; Corzana, F; Zurbano, MM; Jiménez-Osés, G; Busto, JH; Peregrina, JM;
JOURNAL OF ORGANIC CHEMISTRY
2022-06-22