Now showing items 1-3 of 3

    • Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors 

      Granadino, Jose Manuel; Mey, Antonia S. J. S.; Pérez González, Juan Jesús; Bosisio, Stefano; Rubio Martínez, Jaime; Michel, Julien (Public Library of Science (PLOS), 2019-03-01)
      Article
      Open Access
      Hit-to-lead virtual screening frequently relies on a cascade of computational methods that starts with rapid calculations applied to a large number of compounds and ends with more expensive computations restricted to a ...
    • Fragment dissolved molecular dynamics: a systematic and efficient method to locate binding sites 

      Privat, Cristian; Granadino, Jose Manuel; Bonet Ruiz, Jordi; Tomás Belenguer, María Santos; Pérez González, Juan Jesús; Rubio Martínez, Jaime (Royal Society of Chemistry (RSC), 2021)
      Article
      Open Access
      Diverse computational methods to support Fragment-based drug discovery (FBDD) are available in the literature. Despite their demonstrated efficacy to support FBDD campaigns, they exhibit some drawbacks such as protein ...
    • Molecular determinants for the activation/inhibition of bak protein by BH3 peptides 

      Vila Julià, Guillem; Granadino, Jose Manuel; Pérez González, Juan Jesús; Rubio Martínez, Jaime (2020-03-23)
      Article
      Open Access
      Apoptosis is a key cell death pathway in mammalian cells. Understanding this process and its regulation has been a subject of study in the last three decades. Members of the Bcl-2 family of proteins are involved in the ...