D. Markthaler, and N. Hansen. Dataset, (2021)Related to: D. Markthaler, N. Hansen, Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B. In: Data in Brief (2021), 107618. doi: 10.1016/j.dib.2021.107618.
D. Markthaler, H. Kraus, and N. Hansen. Dataset, (2022)Related to: D. Markthaler, H. Kraus, N. Hansen, Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange. In: Journal of Computer-Aided Molecular Design (2022). doi: 10.1007/s10822-021-00439-w.
D. Markthaler, J. Zeman, J. Baz, J. Smiatek, and N. Hansen. The journal of physical chemistry. B, Condensed matter, materials, surfaces, interfaces & biophysical, 121 (47):
10674-10688(2017)
P. Neumann, R. Stierle, J. Groß, and et. al. dtec.bw-Beiträge der Helmut-Schmidt-Universität / Universität der Bundeswehr Hamburg: Forschungsaktivitäten im Zentrum für Digitalisierungs- und Technologieforschung der Bundeswehr dtec.bw, 1, Helmut-Schmidt-Universität, Hamburg, (2022)