Thermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental data. - Stefan G. Krimmer; Gerhard Klebe (J. Comput. Aided Mol. Des., 2015)

Impact of Surface Water Layers on Protein-Ligand Binding: How Well Are Experimental Data Reproduced by Molecular Dynamics Simulations in a Thermolysin Test Case? - Michael Betz; Tobias Wulsdorf; Stefan G. Krimmer; Gerhard Klebe (J. Chem. Inf. Model., 2016)

Metadynamics as a Postprocessing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2. - Kara J. Cutrona; Ana S. Newton; Stefan G. Krimmer; Julian Tirado-Rives; William L. Jorgensen (J. Chem. Inf. Model., 2020)