Overcoming Convergence Issues in Free-Energy Calculations of Amide-to-Ester Mutations in the Pin1-WW Domain. - Daniel Markthaler; Hamzeh Kraus; Niels Hansen (J. Chem. Inf. Model., 2018)

Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange. - Daniel Markthaler; Hamzeh Kraus; Niels Hansen (J. Comput. Aided Mol. Des., 2022)