Gonzalo Jiménez-Osés
gjoses
Gonzalo Jiménez-Osés
GROUP LEADER
Ikerbasque Research Professor
Ikerbasque Research Professor
Computational Chemistry Lab
Address: Bizkaia Science and Technology Park, building 800, Derio (Bizkaia)

Gonzalo Jiménez-Osés obtained his BSc in Chemistry from the University of La Rioja and continued his scientific pursuits by completing his PhD in Chemistry from the University of La Rioja, Spain.

In 2007, Dr. Jiménez-Osés joined the University of Zaragoza-CSIC as a postdoctoral associate and then as a lecturer working on heterogeneous metal catalysis. After Dr. Jiménez-Osés continued his postdoctoral studies at the University of California (UCLA), Los Angeles (USA) working with Prof. Ken Houk on computational chemistry. In 2015, Dr. Jiménez-Osés was awarded a Ramón y Cajal Fellowship, and he moved back to the University of La Rioja.

In 2019, Dr. Jiménez-Osés joined CIC bioGUNE as an Ikerbasque Research Professor and Group Leader, leading the Computational Chemistry Lab. His laboratory is focused on the study of 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.

Awards & recognitions
Ikerbasque Research Professor (2023). Spanish Royal Society of Chemistry (RSEQ) Young Group Leader Award (2021). Ikerbasque Research Associate (2020). Suschem Postdoc Award (2016). Young Investigator Award, University of La Rioja (2016). Ramon y Cajal Research Fellow (2014). Ikerbasque Research Fellow (2014). Amgen Award for Postdoctoral Research, UCLA (2014). MBI Research Excellence Award, UCLA (2014). Chancellor's Award for Postdoctoral Research (honorable mention), UCLA (2013). Excellence Award in Ph.D. Research, University of La Rioja (2009).

Latest Publications

2023

2022

Computational Chemical Biology is a cross-disciplinary area devoted to the accurate atomistic simulation of chemical and biochemical phenomena, from small-molecule reactions and recognition to protein folding, dynamics, and function. It is at the core of the structure-activity relationship and uses cutting edge technology and algorithms, from quantum mechanics to artificial intelligence.

Research line 1: Protein design and engineering
We use deep-learning models for backbone and sequence design, either to improve the properties of existing proteins related to metabolic diseases and biosensors, or to create new proteins de novo with tailored functions. Our approaches allow the design and experimental validation of enzymes for unnatural reactions, engineered antibodies and therapeutic protein binders with enhanced expression levels.

Research line 2: 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.

Research line 3: Drug discovery
We use in silico tools to accelerate the discovery of small molecules, peptides, small proteins with therapeutic potential for neurodegenerative disorders, cancer, and infectious diseases.

Research line 4: Glycobiology
We provide detailed insights on the mechanisms of glycosylation processes and glycan recognition, developing methods for the structural modeling of complex glycoproteins and lectins.

Collaborations
Donald Hilvert (ETH Zürich), David Baker (University of Washington), Frances Arnold, Brian Stoltz (Caltech), Wilfred van der Donk (University of Illinois Urbana-Champaign), Yi Tang, Ken Houk (UCLA), A. Jean-Luc Ayitou (University of Illinois Chicago), Gonçalo Bernardes, (University of Cambridge), Rebecca Buller (ZHAW), Josiel Domingos (Federal University of Santa Catarina), Jesús Jiménez-Barbero, Óscar Millet, Joaquín Castilla, Asís Palazón, Juan Anguita, Alberto Fernández-Tejada, Malu Martínez-Chantar, Nicola Abrescia, Mikel Valle (CIC bioGUNE), Fernando López-Gallego (CIC biomaGUNE), Francisco Corzana (University of La Rioja), Antonio J Moreno-Vargas (University of Sevilla), José Luis Mascareñas, Eugenio Vázquez (USC-CIQUS).

Links
Webpage: http://www.gonzalojimenezoses.com

Latest Publications

Darobactin Substrate Engineering and Computation Show Radical Stability Governs Ether versus C-C Bond Formation

Woodard, AM; Peccati, F; Navo, CD; Jiménez-Osés, G; Mitchell, DA;

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

2024-05-10

A Protein Misfolding Shaking Amplification-based method for the spontaneous generation of hundreds of bona fide prions

Erana, H; Sampedro-Torres-Quevedo, C; Charco, JM; Diaz-Dominguez, CM; Peccati, F; San-Juan-Ansoleaga, M; Vidal, E; Goncalves-Anjo, N; Perez-Castro, MA; Gonzalez-Miranda, E; Pineiro, P; Fernandez-Veiga, ...

NATURE COMMUNICATIONS

2024-03-08

Interplay of chloride levels and palladium(ii)-catalyzed

Dal Forno, Gean M; Latocheski, Eloah; Navo, Claudio D; Albuquerque, Brunno L; St John, Albert L; Avenier, Frederic; Jimenez-Oses, Gonzalo; Domingos, Josiel B;

Chemical science

2024-02-16

Improving Protein Expression, Stability, and Function with ProteinMPNN

Sumida, KH; Núñez-Franco, R; Kalvet, I; Pellock, SJ; Wicky, BIM; Milles, LF; Dauparas, J; Wang, J; Kipnis, Y; Jameson, N; Kang, AL; De La Cruz, J; Sankaran, B; Bera, AK; Jiménez-Osés, G; Baker, ...

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

2024-01-09

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

Unraveling the Photophysical Characteristics, Aromaticity, and Stability of π-Extended Acene-Quinodimethyl Thioamides†

Yang, G; Yun, YJ; Peccati, F; Jamhawi, AM; Kamatham, N; Jockusch, S; Jiménez-Osés, G; Ayitou, AJL;

CHEMPHYSCHEM

2023-09-19

The catalytic role of glutathione transferases in heterologous anthocyanin biosynthesis

Eichenberger, M; Schwander, T; Hüppi, S; Kreuzer, J; Mittl, PRE; Peccati, F; Jimenez-Osés, G; Naesby, M; Buller, RM;

NATURE CATALYSIS

2023-08-31

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

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

2023-01-24

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

2023-01-23

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

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

Protoglobin-Catalyzed Formation of cis-Trifluoromethyl-Substituted Cyclopropanes by Carbene Transfer

Schaus, L; Das, A; Knight, AM; Jimenez-Osés, G; Houk, KN; Garcia-Borràs, M; Arnold, FH; Huang, XY;

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

2022-12-19