6 citations · 6 across the 3 of their papers we have counts for
3 papers
Navigating protein landscapes with a machine-learned transferable coarse-grained model
Nicholas E. Charron, Felix Musil, Andrea Guljas +18
The most popular and universally predictive protein simulation models employ all-atom molecular dynamics (MD), but they come at extreme computational cost. The development of a uni…
Validation of the Alchemical Transfer Method for the Estimation of Relative Binding Affinities of Molecular Series
Francesc Sabanés Zariquiey, Adrià Pérez, Maciej Majewski +2
The accurate prediction of protein-ligand binding affinities is crucial for drug discovery. Alchemical free energy calculations have become a popular tool for this purpose. However…
Binding-and-folding recognition of an intrinsically disordered protein using online learning molecular dynamics
Pablo Herrera-Nieto, Adrià Pérez, Gianni De Fabritiis
Intrinsically disordered proteins participate in many biological processes by folding upon binding with other proteins. However, coupled folding and binding processes are not well…