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What are the key molecular mechanisms in biological systems? Simulations involving thousands of atoms can be applied to model biomaterials and molecular mechanisms in biologically relevant molecules. Theoretical approach and the implementation of quantum chemistry and mechanical chemistry is useful to investigate the structure and reactivity of proteins and enzymes, to design new drugs, to describe processes in cellular membranes, enzymatic reactions in crowded media and soft nanoparticles in solution.

Computational Photobiology Lab: Carles Curutchet
Computational Biology Chemistry & Gastronomy: Francisco Javier Luque, Carolina Estarellas, Salomé Llabrés
Biophysical Chemistry of Macromolecules and Colloids: Francesc Mas, Sergio Madurga, Eudald Vilaseca
Lab in Computational Organic Chemistry: Jordi Poater
Self-Organized Complexity & Self-Assembling Materials: Ramon Reigada
Quantum Simulation of Biological Processes: Carme Rovira
Modeling of Biological Systems and Drug Design: Jaime Rubio
ChemInFlow: Maria Guix
Computational Molecular Design Lab: Jordi Juárez

Highlight Publications

Unraveling the role of thermal fluctuations on the exciton structure of the cryptophyte PC612 and PC645 photosynthetic antenna complexes

B. Ozaydin and C. Curutchet. Front. Mol. Biosci. 2023, 10, 1268278.

Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits

J. Vázquez, T. Ginex, A. Herrero, C. Morisseau, B.D. Hammock, F.J. Luque
Journal of chemical information and modeling 2023, 63, 3209-3225

Photoinduced Selective B–H Activation of nido-Carboranes

Shengwen Xu, Hongjian Zhang, Jingkai Xu, Weiqun Suo, Chang-Sheng Lu, Deshuang Tu, Xingwei Guo, Jordi Poater, Miquel Solà, and Hong Yan
J. Am. Chem. Soc. 2024, 146, 11, 7791–7802

Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase

Beatriz Piniello, Javier Macías-León, Shun Miyazaki, Ana García-García, Ismael Compañón, Mattia Ghirardello, Víctor Taleb, Billy Veloz, Francisco Corzana, Atsushi Miyagawa, Carme Rovira, and Ramon Hurtado-Guerrero
Nature Communications. 2023, 14, 5785

Lenalidomide Stabilizes Protein–Protein Complexes by Turning Labile Intermolecular H-Bonds into Robust Interactions

Marina Miñarro-Lleonar, Andrea Bertran-Mostazo, Jorge Duro, Xavier Barril, and Jordi Juárez-Jiménez.
J. Med. Chem. 2023, 66, 9, 6037–6046