BIOSYSTEMS, DRUG DISCOVERY AND SOFT MATTER
Description
Using a wide range of available computational methods, from electronic structure to classical simulations, this area focuses on the study of biologically relevant systems. In particular, the study of the structure and reactivity of proteins and enzymes, drug design,photobiology and photosynthesis, processes in cellular membranes, enzymatic reactions in crowded media, and soft nanoparticles in solution are studied using computational chemistry tools.
IQTC groups + researchers
• Computational Photobiology Lab: Carles Eduard Curutchet Barat, Mariano Curti
• Bioinformatics and Molecular Modelling: Francisco Javier Luque, Carolina Estarellas
• 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
• Computational Molecular Design Lab: Jordi Juárez
• Molecular Neurobiology: Rafael Franco
• Nanomechanics in Biological Systems: Marina Giannotti
• Supramolecular Active Materials Laboratory: Mohit Kumar
• Supramolecular Photochemistry and Catalysis: Bart Limburg
• Advanced Oxidation Process Engineering: Mamta Jotkar
• Membrane Protein Modelling group: Salomé Llabres
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
Constant-pH Simulations of a Coarse-Grained Model of Polyfunctional Weak Charged Biopolymers
Biophysica 2024, 4(1), 107-127.
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
A Step Forward toward Selective Activation/Inhibition of Bak, a Pro-Apoptotic Member of the Bcl‑2 Protein Family: Discovery of New Prospective Allosteric Sites Using Molecular Dynamics
Guillem Vila-Julià, Juan J. Perez, and Jaime Rubio-Martinez
J. Chem. Inf. Model. 2023, 63, 3544−3556
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