JOSÉ MANUEL
GRANADINO ROLDÁN
TITULAR DE UNIVERSIDAD
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Universitat Politècnica de Catalunya
Barcelona, EspañaPublicaciones en colaboración con investigadores/as de Universitat Politècnica de Catalunya (8)
2024
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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
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The Discovery of inhibitors of the SARS-CoV-2 S protein through computational drug repurposing
Computers in Biology and Medicine, Vol. 171
2021
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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
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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
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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
2018
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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
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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