Reyes Nuñez Franco
Reyes Nuñez Franco
EARLY STAGE RESEARCHER
Computational Chemistry Lab
Address: Bizkaia Science and Technology Park, building 800, Derio (Bizkaia)

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

Precise Installation of Diazo-Tagged Side-Chains on Proteins to Enable In Vitro and In-Cell Site-Specific Labeling

Bernardim, B;Dunsmore, L;Li, H;Hocking, B;Nunez-Franco, R;Navo, CD;Jimenez-Oses, G;Burtoloso, ACB;Bernardes, GJL

BIOCONJUGATE CHEMISTRY

2020-06-01

Synthesis and Structural Analysis of Aspergillus fumigatus Galactosaminogalactans Featuring alpha-Galactose, alpha-Galactosamine and alpha-N-Acetyl Galactosamine Linkages

Zhang, YZ;Gomez-Redondo, M;Jimenez-Oses, G;Arda, A;Overkleeft, HS;van Der Marel, GA;Jimenez-Barbero, J;Codee, JDC

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

2020-05-20

Synthesis, conformational analysis and in vivo assays of an anti-cancer vaccine that features an unnatural antigen based on an sp(2)-iminosugar fragment

Bermejo, IA;Navo, CD;Castro-Lopez, J;Guerreiro, A;Jimenez-Moreno, E;Fernandez, EMS;Garcia-Martin, F;Hinou, H;Nishimura, SI;Fernandez, JMG;Mellet, CO;Avenoza, A;Busto, JH;Bernardes, GJL;Hurtado-Guerrero, ...

CHEMICAL SCIENCE

2020-04-21

Synthesis of N-beta-Substituted alpha,beta-Diamino Acids via Stereoselective N-Michael Additions to a Chiral Bicyclic Dehydroalanine

Navo, CD;Mazo, N;Oroz, P;Gutierrez-Jimenez, MI;Marin, J;Asenjo, J;Avenoza, A;Busto, JH;Corzana, F;Zurbano, MM;Jimenez-Oses, G;Peregrina, JM

JOURNAL OF ORGANIC CHEMISTRY

2020-03-06

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

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

2020-01-25

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

2019-11-15

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

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

2019-08-28

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

ACS CENTRAL SCIENCE

2019-08-28

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

CHEMBIOCHEM

2019-06-14

Elusive Dehydroalanine Derivatives with Enhanced Reactivity

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

CHEMBIOCHEM

2019-05-15