PopShift: A thermodynamically sound approach to estimate binding free energies by accounting for ligand-induced population shifts from a ligand-free MSM

por Smith, Louis G., Novak, Borna, Osato, Meghan, Mobley, David L., Bowman, Gregory R.
Publicado 2023

Temperature artifacts in protein structures bias ligand-binding predictions

por Bradford, Shanshan Y. C., El Khoury, Léa, Ge, Yunhui, Osato, Meghan, Mobley, David L., Fischer, Marcus
Publicado 2021