239 citations · 574 across the 9 of their papers we have counts for
Showing physics.chem-phShow all
2 papers · 1 filter
physics.chem-ph2023
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…
physics.chem-ph2020★ 239 cited
TorchMD: A deep learning framework for molecular simulations
Stefan Doerr, Maciej Majewsk, Adrià Pérez +5
Molecular dynamics simulations provide a mechanistic description of molecules by relying on empirical potentials. The quality and transferability of such potentials can be improved…