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
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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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Claudio Daniel Navo Najera
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Francesca Peccati
TECHNICIANS / EARLY STAGE RESEARCHER -
Sara Alunno Rufini
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Angel Torres Mozas
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Reyes Nuñez Franco
Members
POST DOCTORAL RESEARCHERLatest Publications
Triplet photodynamic and up-conversion luminescence in donor-acceptor dyads with slip-stacked vs. co-facial arrangement
Yun, YJ;Peccati, F;Wiederrecht, GP;Gosztola, DJ;Diroll, BT;Jimenez-Oses, G;Ayitou, AJL
JOURNAL OF MATERIALS CHEMISTRY C
2022-04-04
Deconvoluting the Directed Evolution Pathway of Engineered Acyltransferase LovD
Garcia-Marquina, G;Nunez-Franco, R;Peccati, F;Tang, Y;Jimenez-Oses, G;Lopez-Gallego, F
CHEMCATCHEM
2022-01-10
A Computational Perspective on Molecular Recognition by Galectins
Nunez-Franco, R;Peccati, F;Jimenez-Oses, G
CURRENT MEDICINAL CHEMISTRY
2022-01-01
Bacteriophage PRD1 as a nanoscaffold for drug loading
Duyvesteyn, HME;Santos-Perez, I;Peccati, F;Martinez-Castillo, A;Walter, TS;Reguera, D;Goni, FM;Jimenez-Oses, G;Oksanen, HM;Stuart, DI;Abrescia, NGA
NANOSCALE
2021-12-01
Computer Prediction of pK(a) Values in Small Molecules and Proteins
Navo, CD;Jimenez-Oses, G
ACS MEDICINAL CHEMISTRY LETTERS
2021-11-11
Substrate Sequence Controls Regioselectivity of Lanthionine Formation by ProcM
Le, T;Fouque, KJD;Santos-Fernandez, M;Navo, CD;Jimenez-Oses, G;Sarksian, R;Fernandez-Lima, FA;van der Donk, WA
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2021-11-10
Unveiling the role of pyrylium frameworks on pi-stacking interactions: a combined ab initio and experimental study
Nunez-Franco, R;Jimenez-Oses, G;Jimenez-Barbero, J;Cabrera-Escribano, F;Franconetti, A
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2021-09-24
Arylethynyltrifluoroborate Dienophiles for on Demand Activation of IEDDA Reactions
Zawada, Z;Guo, ZJ;Oliveira, BL;Navo, CD;Li, H;Cal, PMSD;Corzana, F;Jimenez-Oses, G;Bernardes, GJL
BIOCONJUGATE CHEMISTRY
2021-08-18
Atomistic insights into the structure of heptapeptide nanofibers
Peccati, F;Sodupe, M
JOURNAL OF CHEMICAL PHYSICS
2021-08-07
Nucleophilic catalysis of p-substituted aniline derivatives in acylhydrazone formation and exchange
Canal-Martin, A;Navo, CD;Saez, E;Molero, D;Jimenez-Oses, G;Perez-Fernandez, R
ORGANIC & BIOMOLECULAR CHEMISTRY
2021-08-05