Juan de la Cierva FellowComputational 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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Principal Investigator
Gonzalo Jiménez-Osés
Ikerbasque Research Associate POSTDOCTORAL RESEARCHER -
Claudio Daniel Navo Najera
TECHNICIANS / DOCTORAL CANDIDATES -
Cristina María Segovia Martín
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Milagros Muriel Olaya
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Sara Alunno Rufini
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Reyes Nuñez Franco
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Angel Torres Mozas
Members
Latest 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