Overcoming Convergence Issues in Free-Energy Calculations of Amide-to-Ester Mutations in the Pin1-WW Domain. Journal of Chemical Information and Modeling, (58)11:2305--2318, American Chemical Society (ACS), October 2018. [PUMA: nhansen from:hkraus hkraus dmarkthaler] URL
Insights into Noncovalent Binding Obtained from Molecular Dynamics Simulations. CHEMIE INGENIEUR TECHNIK, (90)11:1864-1875, Wiley Online Library, September 2018. [PUMA: jbaz nhansen from:hkraus jgebhardt hkraus dmarkthaler] URL