Projects per year
Organisation profile
Organisation profile
In the 21st century catalysis has started a new era in which the borders between the classical catalysis areas (homogeneous, heterogeneous, biocatalysis) have swept away. Nanocatalysis has erased the limits between homogeneous and heterogeneous catalysis, and artificial metalloenzymes, built up by introducing a catalytic organometallic cofactor into a biomolecular scaffold, have been designed to catalyze reactions not present in Nature. Moreover, non-covalent interactions are used for building and modifying homogenous catalysts, giving rise to supramolecular catalysis. Even the field of homogenous catalysis is rapidly changing, with a strong accent in developing efficient catalysts with biocompatible first-row transition metals.
Computational simulations have become a useful and powerful methodology in each of the three conventional catalysis’ fields. However, cutting edge computational research in catalysis demands integrative approaches, able to deal with the multifaceted nature of its problems.
The objectives of Computational BioNanoCat group for the next years include methodological developments, and the application of such developments to four cutting edge areas (nanocatalysis, artificial metalloenzymes, supramolecular catalysis and new pathways in homogeneous catalysis).
Directed by:
Mariona Sodupe Roure
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Collaborations and top research areas from the last five years
Profiles
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HETEROGENEOUS ASTROCATALYSIS OF SPACE-ABUNDANT TRANSITION METALS. A COMPUTATIONAL APPROACH
Rimola Gibert, A. (Principal Investigator), Luque Urrutia, J. A. (Collaborator), Enrique-Romero, J. (Collaborator), Kakkar , H. (Collaborator), Perrero ., J. (Collaborator), Martinez i Bachs, B. (Collaborator) & Ferrero , S. (Collaborator)
1/09/22 → 31/08/25
Project: Research Projects and Other Grants
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MODELIZACION E INGENIERIA COMPUTACIONAL DE ENZIMAS PARA LA DEGRADACION Y VALORIZACION DE LA BIOMASA
Masgrau Fontanet, L. (Principal Investigator) & Fernandez Luengo Flores, X. (Collaborator)
1/09/22 → 31/08/25
Project: Research Projects and Other Grants
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ADVANCES TOWARDS A HOLISTIC KNOWLEDGE OF HETEROGENEOUS CATALYSTS
Comas Vives, A. (Principal Investigator), Usuga Usuga, A. F. (Collaborator), Zhang, W. (Collaborator), Vidal López, A. (Collaborator) & Díaz López, E. (Collaborator)
1/09/22 → 31/08/25
Project: Research Projects and Other Grants
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Com podem revolucionar la captura del CO2? : Disseny computacional al rescat del clima
Pareras Niell, G., Taddei, M., Tiana, D. & Rimola Gibert, A., 2025, In: UAB Divulga. p. 0001-2 2 p.Translated title of the contribution :How can we revolutionize CO2 capture? :: Computational design to the rescue of the climate Research output: Contribution to journal › Article › Dissemination
Open Access -
El dímer de la COX-2 com a nova diana terapèutica contra el càncer
Pérez-Sánchez, Á., González-Lafont, À. & Lluch López, J. M., 2025, In: UAB Divulga. p. 0001-2 2 p.Translated title of the contribution :The COX-2 dimer as a new therapeutic target against cancer Research output: Contribution to journal › Article › Dissemination
Open Access -
Exploring Forsterite Surface Catalysis in HCN Polymerization : Computational Insights for Astrobiology and Prebiotic Chemistry
Bancone, N., Pantaleone, S., Ugliengo, P., Rimola Gibert, A. & Corno, M., 20 Feb 2025, In: ACS Earth and Space Chemistry. 9, 2, p. 303-313 11 p.Research output: Contribution to journal › Article › Research › peer-review
Open Access1 Citation (Web of Science)
Datasets
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CCDC 1976254: Experimental Crystal Structure Determination
Banerjee, A. (Contributor), Dash, S. P. (Contributor), Mohanty, M. (Contributor), Sahu, G. (Contributor), Sciortino, G. (Contributor), Garribba, E. (Contributor), Carvalho, M. F. N. N. (Contributor), Marques, F. (Contributor), Costa Pessoa, J. (Contributor), Kaminsky, W. (Contributor), Brzezinski, K. (Contributor) & Dinda, R. (Contributor), Cambridge Crystallographic Data Centre, 8 Jan 2020
DOI: 10.5517/ccdc.csd.cc24bg43, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc24bg43&sid=DataCite
Dataset
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CCDC 2012988: Experimental Crystal Structure Determination
Sánchez-Férez, F. (Creator), Solans-Monfort, X. (Contributor), Calvet, T. (Contributor), Font-Bardia, M. (Contributor) & Pons, J. (Contributor), Cambridge Crystallographic Data Centre, 29 Jun 2020
DOI: 10.5517/ccdc.csd.cc25kp3k, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25kp3k&sid=DataCite
Dataset
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CCDC 2012993: Experimental Crystal Structure Determination
Sánchez-Férez, F. (Creator), Solans-Monfort, X. (Contributor), Calvet, T. (Contributor), Font-Bardia, M. (Contributor) & Pons, J. (Contributor), Cambridge Crystallographic Data Centre, 29 Jun 2020
DOI: 10.5517/ccdc.csd.cc25kp8q, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25kp8q&sid=DataCite
Dataset
Student theses
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Estudios Teóricos y Computacionales para la Síntesis Enzimática del enlace Glicosídico
Mendoza Muñoz, M. F. (Author), Masgrau Fontanet, L. (Director), 2013Student thesis: Dissertation (TFM)
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Estudi teòric de les lipoxigenases 5 i 15 de mamífer
Albert Pérez-Riba (Author), Masgrau Fontanet, L. (Director) & Gonzalez Lafont, M. D. A. (Director), 2012Student thesis: Final degree project (TFG)
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Computational Insights on the Utilization of Metallocages as Nanovessels for Catalysis
Gantulga , N. (Author), Marechal , J. (Co-director), 1 Dec 2021Student thesis: Doctoral thesis