Search
Add filters:
Use filters to refine the search results.
Item hits:
| Issue Date | Title | Author(s) |
|---|---|---|
| 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 |
| 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 |
| 28-Dec-2020 | Fragment Dissolved molecular dynamics: A systematic and efficient method to locate binding sites. | Privat-Contreras, Cristian; Granadino Roldán, José M.; Bonet, Jordi; Santos Tomas, M.; Pérez González, Juan J.; Rubio Martínez, Jaime |
| 7-May-2018 | Towards an efficient transition state and reaction path searching algorithm based on gentlest ascent dynamics and the shrinking dimer methods | Albareda, Guillermo; Bofill i Villà, Josep M.; Moreira, Ibério de Pinho Ribeiro; Quapp, Wolfgang; Rubio Martínez, Jaime |
| 30-Oct-2018 | Modeling and subtleties of K-Ras and Calmodulin interaction | Garrido, Eduardo; Lázaro, Juan; Jaumot i Pijoan, Montserrat; Agell i Jané, Neus; Rubio Martínez, Jaime |
| 20-May-2022 | Shedding light on the binding mechanism of kinase inhibitors BI-2536, Volasetib and Ro-3280 with their pharmacological target PLK1 | Fernandez-Sainz, Jesús; Pacheco-Linan, Pedro J.; Granadino Roldán, José M.; Bravo, Ivan; Rubio Martínez, Jaime; Albaladejo, Jose; Garzón, Andrés |
| 28-Sep-2021 | Unravelling Constant pH Molecular Dynamics in Oligopeptides with Explicit Solvation | Privat, Cristian; Madurga Díez, Sergio; Mas i Pujadas, Francesc; Rubio Martínez, Jaime |
| 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 |
| 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. |