A challenging system: Free energy prediction for factor Xa. - Hannes G. Wallnoefer; Klaus R. Liedl; Thomas Fox (J. Comput. Chem., 2011)

Backbone flexibility controls the activity and specificity of a protein-protein interface - specificity in snake venom metalloproteases (SVMPs). - Hannes G. Wallnoefer; Torsten Lingott; José Gutiérrez; Irmgard Merfort; Klaus R. Liedl (J. Cheminformatics, 2011)

A GRID-Derived Water Network Stabilizes Molecular Dynamics Computer Simulations of a Protease. - Hannes G. Wallnoefer; Klaus R. Liedl; Thomas Fox (J. Chem. Inf. Model., 2011)

Cleavage Entropy as Quantitative Measure of Protease Specificity. - Julian E. Fuchs; Susanne von Grafenstein; Roland G. Huber; Michael A. Margreiter; Gudrun M. Spitzer; Hannes G. Wallnoefer; Klaus R. Liedl (PLoS Comput. Biol., 2013)