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| Issue Date | Title | Author(s) |
|---|---|---|
| 16-Jul-2022 | Molecular dynamics simulations of an alfa-synuclein NAC domain fragment with a ff14IDPSFF IDP-specific force field suggest beta-sheet intermediate states of fibrillation | Privat, Cristian; Madurga Díez, Sergio; Mas i Pujadas, Francesc; Rubio Martínez, Jaime |
| 12-Mar-2019 | Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors | Granadino Roldán, José M.; Mey, Antonia S. J. S.; Pérez González, Juan J.; Bosisio, Stefano; Rubio Martínez, Jaime; Michel, Julien |
| 22-Nov-2021 | Discovery of diverse natural products as inhibitors of SARS-CoV-2 Mpro protease through virtual screening | Rubio Martínez, Jaime; Jiménez-Alesanco, Ana; Ceballos-Laita, Laura; Ortega Alarcón, David; Vega, Sonia; Calvo, Cristina; Benítez, Cristina; Abian, Olga; Velázquez-Campoy, Adrián; Thomson, Timothy; Granadino Roldán, José M.; Gómez-Gutiérrez, Patricia; Pérez González, Juan J. |
| 1-Jan-2020 | Multigram scale synthesis of polycyclic lactones and evaluation of antitumor and other biological properties | Grau, Laura; Romero, Manel; Privat-Contreras, Cristian; Presa, Daniela; Viñas, Miquel; Morral, Jordi; Pors, Klaus; Rubio Martínez, Jaime; Pujol Dilmé, M. Dolors |
| 1-Oct-2017 | Identification of Potential Small Molecule Binding Pockets in p38 alpha MAP Kinase | Gómez Gutiérrez, Patrícia; Rubio Martínez, Jaime; Perez, Juan J. |
| 1-Nov-2017 | Effect of the solvent on the conformational behavior of the alanine dipeptide deduced from MD simulations | Rubio Martínez, Jaime; Santos Tomas, M.; Perez, Juan J. |
| 25-May-2023 | A Step forward toward selective activation/inhibition of Bak, a pro-apoptotic member of the Bcl-2 protein family: discovery of new prospective allosteric sites using molecular dynamics | Vila-Julia, Guillem; Perez, Juan J.; Rubio Martínez, Jaime |
| 23-Mar-2020 | Molecular Determinants for the Activation/Inhibition of Bak Protein by BH3 Peptides | Vila-Julià, Guillem; Granadino Roldán, José M.; Pérez González, Juan J.; Rubio Martínez, Jaime |
| 17-Jan-2018 | A Multistep docking and scoring protocol for congeneric series: Implementation on kinase DFG-out type II inhibitors | Granadino Roldán, José M.; Garzón, Andrés; Gómez Gutiérrez, Patrícia; Pasamontes Funes, Ignacio; Tomás Belenguer, Maria Santos; Rubio Martínez, Jaime |
| 1-Oct-2016 | Assessment of the Sampling Performance of Multiple-Copy Dynamics versus a Unique Trajectory | Pérez González, Juan J.; Santos Tomas, M.; Rubio Martínez, Jaime |