Predicting Residence Time and Drug Unbinding Pathway through Scaled Molecular Dynamics. - Doris A. Schuetz; Mattia Bernetti; Martina Bertazzo; Djordje Musil; Hans-Michael Eggenweiler; Maurizio Recanatini; Matteo Masetti; Gerhard F. Ecker; Andrea Cavalli (J. Chem. Inf. Model., 2019)

Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations. - Steffen Wolf; Marta Amaral; Maryse Lowinski; Francois Vallée; Djordje Musil; Jörn Güldenhaupt; Matthias K. Dreyer; Jörg Bomke; Matthias Frech; Jürgen Schlitter; Klaus Gerwert (J. Chem. Inf. Model., 2019)

Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects. - Christina E. M. Schindler; Hannah M. Baumann; Andreas Blum; Dietrich Böse; Hans-Peter Buchstaller; Lars Burgdorf; Daniel Cappel; Eugene Chekler; Paul Czodrowski; Dieter Dorsch; Merveille K. I. Eguida; Bruce Follows; et al. (J. Chem. Inf. Model., 2020)