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).
Fingerprint
Collaborations and top research areas from the last five years
Profiles
-
HETEROGENEOUS ASTROCATALYSIS OF SPACE-ABUNDANT TRANSITION METALS. A COMPUTATIONAL APPROACH
Rimola Gibert, A., Luque Urrutia, J. A., Kakkar , H., Perrero ., J., Martinez i Bachs, B., Ferrero , S. & Enrique-Romero, J.
1/09/22 → 31/08/25
Project: Research Projects and Other Grants
-
ADVANCES TOWARDS A HOLISTIC KNOWLEDGE OF HETEROGENEOUS CATALYSTS
Comas Vives, A., Usuga ., A. F., Vidal López, A., Díaz López, E. & Zhang, W.
1/09/22 → 31/08/25
Project: Research Projects and Other Grants
-
MODELIZACION E INGENIERIA COMPUTACIONAL DE ENZIMAS PARA LA DEGRADACION Y VALORIZACION DE LA BIOMASA
Masgrau Fontanet, L. & Fernandez Luengo Flores, X.
1/09/22 → 31/08/25
Project: Research Projects and Other Grants
-
Computational assessment of the impact of Cu(II) and Al(III) on β-amyloid42 fibrils: Binding sites, structural stability, and possible physiological implications
Roldán-Martín, L., Sodupe, M. & Maréchal, J. D., 6 Feb 2023, In: Frontiers in Neuroscience. 17, p. 1110311 12 p., 1110311.Research output: Contribution to journal › Article › Research › peer-review
Open Access1 Citation (Scopus)3 Downloads (Pure) -
Reversible Isomerization Between Silacyclopropyl Cation and Cyclic (Alkyl)(Amino)Silylene
Branchadell Gallo, V., 23 Jan 2023, In: Angewandte Chemie - International Edition. 62, 4, 6 p., e202215394.Research output: Contribution to journal › Article › Research › peer-review
Open Access1 Citation (Scopus) -
Ru-based nanoparticles supported on carbon nanotubes for electrocatalytic hydrogen evolution: structural and electronic effects
Romero, N., Fenoll, D. A., Gil, L., Campos, S., Creus, J., Martí, G., Heras-Domingo, J., Collière, V., Mesa, C. A., Giménez, S., Francàs, L., Rodríguez-Santiago, L., Solans-Monfort, X., Sodupe, M., Bofill, R., Philippot, K., García-Antón, J. & Sala, X., 2023, In: Inorganic Chemistry Frontiers. 12 p.Research output: Contribution to journal › Article › Research › peer-review
Open Access
Datasets
-
CCDC 2012991: Experimental Crystal Structure Determination
Sánchez-Férez, F. (Creator), Solans Monfort, X. (Contributor), Calvet, T. (Contributor), Font-Bardia, M. (Contributor) & Pons Picart, J. (Contributor), Cambridge Crystallographic Data Centre, 29 Jun 2020
DOI: 10.5517/ccdc.csd.cc25kp6n, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25kp6n&sid=DataCite
Dataset
-
CCDC 2012990: Experimental Crystal Structure Determination
Sánchez-Férez, F. (Creator), Solans Monfort, X. (Contributor), Calvet, T. (Contributor), Font-Bardia, M. (Contributor) & Pons Picart, J. (Contributor), Cambridge Crystallographic Data Centre, 29 Jun 2020
DOI: 10.5517/ccdc.csd.cc25kp5m, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25kp5m&sid=DataCite
Dataset
-
CCDC 2012992: Experimental Crystal Structure Determination
Sánchez-Férez, F. (Creator), Solans Monfort, X. (Contributor), Calvet, T. (Contributor), Font-Bardia, M. (Contributor) & Pons Picart, J. (Contributor), Cambridge Crystallographic Data Centre, 29 Jun 2020
DOI: 10.5517/ccdc.csd.cc25kp7p, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc25kp7p&sid=DataCite
Dataset
Student theses
-
Theoretical Study of surface properties of Crystalline and Amorphous Silica Polymorphs
Author: Musso, F., 26 Sept 2011Supervisor: Sodupe Roure, M. (Director) & Piero, U. (External person) (Director)
Student thesis: Doctoral thesis
-
Use of the GaudiMM Platform for Drug Design: A Case Study on New Delhi Metallo-?-lactamase-1 Inhibition
Author: Gonzalvo i Ulla, M., Jun 2018Supervisor: Marechal , J. (Director)
Student thesis: Final degree project (TFG)
-
Estrategias computacionales para el diseño de metaloenzimas artificiales
Author: Tiessler Sala, L., 2023Supervisor: Marechal , J. (Director)
Student thesis: Doctoral thesis