Gonzalo Jiménez-Osés
Gonzalo Jiménez-Osés
Computational Chemistry Lab
Address: Bizkaia Science and Technology Park, building 800, Derio (Bizkaia)

Gonzalo 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







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.
Latest Publications

Stable Pyrrole-Linked Bioconjugates through Tetrazine-Triggered Azanorbornadiene Fragmentation

de Montes, EG;Istrate, A;Navo, CD;Jimenez-Moreno, E;Hoyt, EA;Corzana, F;Robina, I;Jimenez-Oses, G;Moreno-Vargas, AJ;Bernardes, GJL



Lanthionine Peptides by S-Alkylation with Substituted Cyclic Sulfamidates Promoted by Activated Molecular Sieves: Effects of the Sulfamidate Structure on the Yield

De Luca, S;Digilio, G;Verdoliva, V;Tovillas, P;Jimenez-Oses, G;Peregrina, JM

The Journal of organic chemistry


Impact of Aromatic Stacking on Glycoside Reactivity: Balancing CH/pi and Cation/pi Interactions for the Stabilization of Glycosyl-Oxocarbenium Ions

Montalvillo-Jimenez, L;Santana, AG;Corzana, F;Jimenez-Oses, G;Jimenez-Barbero, J;Gomez, AM;Asensio, JL



Enhancement of the Anti-Aggregation Activity of a Molecular Chaperone Using a Rationally Designed Post-Translational Modification

Lindstedt, PR;Aprile, FA;Matos, MJ;Perni, M;Bertoldo, JB;Bernardim, B;Peter, Q;Jimenez-Oses, G;Knowles, TPJ;Dobson, CM;Corzana, F;Vendruscolo, M;Bernardes, GJL



Tetrazine-Triggered Release of Carboxylic-Acid-Containing Molecules for Activation of an Anti-inflammatory Drug

Davies, S;Qiao, LX;Oliveira, BL;Navo, CD;Jimenez-Oses, G;Bernardes, GJL



Elusive Dehydroalanine Derivatives with Enhanced Reactivity

Aydillo, C;Mazo, N;Navo, CD;Jimenez-Oses, G



Quaternization of Vinyl/Alkynyl Pyridine Enables Ultrafast Cysteine-Selective Protein Modification and Charge Modulation

Matos, MJ;Navo, CD;Hakala, T;Ferhati, X;Guerreiro, A;Hartmann, D;Bernardim, B;Saar, KL;Companon, I;Corzana, F;Knowles, TPJ;Jimenez-Oses, G;Bernardes, GJL



Azabicyclic vinyl sulfones for residue-specific dual protein labelling Electronic supplementary information (ESI) available: Detailed methods and additional characterisation. See DOI: 10.1039/c9sc00125e

de Montes, EG;Jimenez-Moreno, E;Oliveira, BL;Navo, CD;Cal, PMSD;Jimenez-Oses, G;Robina, I;Moreno-Vargas, AJ;Bernardes, GJL



Structure-Based Design of Potent Tumor-Associated Antigens: Modulation of Peptide Presentation by Single-Atom O/S or O/Se Substitutions at the Glycosidic Linkage

Companon, I;Guerreiro, A;Mangini, V;Castro-Lopez, J;Escudero-Casao, M;Avenoza, A;Busto, JH;Castillon, S;Jimenez-Barbero, J;Asensio, JL;Jimenez-Oses, G;Boutureira, O;Peregrina, JM;Hurtado-Guerrero, ...



Insights into AMS/PCAT transporters from biochemical and structural characterization of a double Glycine motif protease

Bobeica, SC;Dong, SH;Huo, LJ;Mazo, N;McLaughlin, MI;Jimenez-Oses, G;Nair, SK;van der Donk, WA