Protein Design and Modeling

Institution: Instituto de Biología Molecular de Barcelona (IBMB)

Members (researchers): Enrique Marcos Benteo, Mario López Martín

Home page: https://ibmb.csic.es/en/department-of-structural-and-molecular-biology/protein-design-and-modeling/
Contact email: embcri@ibmb.csic.es

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Research topics:

Biomolecular simulation, Drug Discovery and design, Molecular Interactions/Docking, Mutation Analysis and design, Structural bioinformatics, Structure prediction

Publications

Catalina-Hernandez, E., Aguilella-Arzo, M., Peralvarez-Marin, A., & Lopez-Martin, M. (2025). Computational Insights into Membrane Disruption by Cell-Penetrating Peptides. Journal of Chemical Information and Modeling, 65(3), 1549–1559. https://doi.org/10.1021/acs.jcim.4c01940

Catalina-Hernandez, E., Lopez-Martin, M., Aguilella-Arzo, M., & Peralvarez-Marin, A. (2025). Membrane disruption potential of endogenous opioid neuropeptide Dynorphin A and related clinical variants. International Journal of Biological Macromolecules, 316, 144567. https://doi.org/10.1016/j.ijbiomac.2025.144567

Habibnia, M., Catalina-Hernandez, E., Lopez-Martin, M., Masnou-Sanchez, D., & Peralvarez-Marin, A. (2024). Decoding the molecular and structural determinants of the neurokinin A and Aβ1-42 peptide cross-interaction in the amyloid cascade pathway. IScience, 27(11), 111187. https://doi.org/10.1016/j.isci.2024.111187

Catalina-Hernández, È., López-Martín, M., Masnou-Sánchez, D., Martins, M., Lorenz-Fonfria, V. A., Jiménez-Altayó, F., Hellmich, U. A., Inada, H., Alcaraz, A., Furutani, Y., Nonell-Canals, A., Vázquez-Ibar, J. L., Domene, C., Gaudet, R., & Perálvarez-Marín, A. (2024). Experimental and computational biophysics to identify vasodilator drugs targeted at TRPV2 using agonists based on the probenecid scaffold. Computational and Structural Biotechnology Journal, 23, 473–482. https://doi.org/10.1016/j.csbj.2023.12.028

López-Martín, M., Renault, P., Giraldo, J., Vázquez-Ibar, J. L., & Perálvarez-Marín, A. (2022). In Silico Assessment of the Lipid Fingerprint Signature of ATP2, the Essential P4-ATPase of Malaria Parasites. Membranes, 12(7), 702. https://doi.org/10.3390/membranes12070702

López-Martín, M., Dubern, J.-F., Alexander, M. R., & Williams, P. (2021). AbaM Regulates Quorum Sensing, Biofilm Formation, and Virulence in Acinetobacter baumannii. Journal of Bacteriology, 203(8). https://doi.org/10.1128/jb.00635-20

Mayer, C., Romero, M., López-Martín, M., Muras, A., & Otero, A. (2020). Quorum Sensing inAcinetobacterVirulence. Quorum Sensing: Microbial Rules of Life, 115–137. https://doi.org/10.1021/bk-2020-1374.ch007

Aranda, J., López, M., Leiva, E., Magán, A., Adler, B., Bou, G., & Barbé, J. (2014). Role of Acinetobacter baumannii UmuD Homologs in Antibiotic Resistance Acquired through DNA Damage-Induced Mutagenesis. Antimicrobial Agents and Chemotherapy, 58(3), 1771–1773. https://doi.org/10.1128/aac.02346-13

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