Publicaciones en colaboración con investigadores/as de Universitat Politècnica de Catalunya (8)

2024

  1. Shedding Light on Dark Chemical Matter: The Discovery of a SARS-CoV-2 Mpro Main Protease Inhibitor through Intensive Virtual Screening and In Vitro Evaluation

    International Journal of Molecular Sciences, Vol. 25, Núm. 11

  2. The Discovery of inhibitors of the SARS-CoV-2 S protein through computational drug repurposing

    Computers in Biology and Medicine, Vol. 171

2021

  1. Discovery of Diverse Natural Products as Inhibitors of SARS-CoV-2 MproProtease through Virtual Screening

    Journal of Chemical Information and Modeling, Vol. 61, Núm. 12, pp. 6094-6106

  2. Fragment dissolved molecular dynamics: A systematic and efficient method to locate binding sites

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 4, pp. 3123-3134

2020

  1. Molecular Determinants for the Activation/Inhibition of Bak Protein by BH3 Peptides

    Journal of chemical information and modeling, Vol. 60, Núm. 3, pp. 1632-1643

2019

  1. Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors

    PLoS ONE, Vol. 14, Núm. 3

2018

  1. A multistep docking and scoring protocol for congeneric series: Implementation on kinase DFG-out type II inhibitors

    Future Medicinal Chemistry, Vol. 10, Núm. 3, pp. 297-318

2015

  1. Insight into the binding of DFG-out allosteric inhibitors to B-Raf kinase using molecular dynamics and free energy calculations

    Current Computer-Aided Drug Design, Vol. 11, Núm. 2, pp. 124-136