A nonequilibrium alchemical method for drug-receptor absolute binding free energy calculations: the role of restraints

In this paper we further develop a combined Hamiltonian replica exchange / non-equilibrium alchemical method for absolute binding free energies and test its performance on 11 ligands of the BRD4 bromodomain protein. We compare the results obtained with our approach with those obtained with other equilibrium and non-equilibrium alchemical methods... Show more