Publikationen in Zusammenarbeit mit Forschern von Universitat de Barcelona (15)

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

2023

  1. Autochthonous Peruvian Natural Plants as Potential SARS-CoV-2 Mpro Main Protease Inhibitors

    Pharmaceuticals, Vol. 16, Núm. 4

2022

  1. Shedding light on the binding mechanism of kinase inhibitors BI-2536, Volasetib and Ro-3280 with their pharmacological target PLK1

    Journal of Photochemistry and Photobiology B: Biology, Vol. 232

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

  2. Toward understanding calmodulin plasticity by molecular dynamics

    Future Medicinal Chemistry, Vol. 11, Núm. 9, pp. 975-991

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

2017

  1. Binding of the anticancer drug BI-2536 to human serum albumin. A spectroscopic and theoretical study

    Journal of Photochemistry and Photobiology B: Biology, Vol. 172, pp. 77-87

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

2014

  1. Molecular dynamics analysis of the interaction between the human BCL6 BTB domain and its SMRT, NcoR and BCOR corepressors: The quest for a consensus dynamic pharmacophore

    Journal of Molecular Graphics and Modelling, Vol. 50, pp. 142-151

2011

  1. Predicting binding energies of CDK6 inhibitors in the hit-to-lead process

    Theoretical Chemistry Accounts, Vol. 128, Núm. 4, pp. 807-823

2008

  1. Protein-protein recognition as a first step towards the inhibition of XIAP and Survivin anti-apoptotic proteins

    Journal of Molecular Recognition, Vol. 21, Núm. 3, pp. 190-204