König, Gerhard National Institutes of Health – National Heart, Lung and Blood Institute, Laboratory of Computational Biology; Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;
Pickard, F. C., König, G., Simmonett, A. C., Shao, J., & Brooks, B. R. (2016). An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations. Bioorganic & Medicinal Chemistry, 24(20), 4988-4997. doi:10.1016/j.bmc.2016.08.031.