JOSÉ MANUEL
GRANADINO ROLDÁN
TITULAR DE UNIVERSIDAD
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Universitat de Barcelona
Barcelona, EspañaPublicaciones en colaboración con investigadores/as de Universitat de Barcelona (15)
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
2023
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Autochthonous Peruvian Natural Plants as Potential SARS-CoV-2 Mpro Main Protease Inhibitors
Pharmaceuticals, Vol. 16, Núm. 4
2022
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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
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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
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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
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Toward understanding calmodulin plasticity by molecular dynamics
Future Medicinal Chemistry, Vol. 11, Núm. 9, pp. 975-991
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
2017
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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
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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
2014
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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
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Predicting binding energies of CDK6 inhibitors in the hit-to-lead process
Theoretical Chemistry Accounts, Vol. 128, Núm. 4, pp. 807-823
2008
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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