Kinetic barriers in the isomerization of substituted ureas: implications for computer-aided drug design. - Johannes R. Loeffler; Emanuel S. R. Ehmki; Julian E. Fuchs; Klaus R. Liedl (J. Comput. Aided Mol. Des., 2016)

Hydration of Aromatic Heterocycles as an Adversary of π-Stacking. - Johannes R. Loeffler; Michael Schauperl; Klaus R. Liedl (J. Chem. Inf. Model., 2019)

STACKED - Solvation Theory of Aromatic Complexes as Key for Estimating Drug Binding. - Johannes R. Loeffler; Monica L. Fernández-Quintero; Michael Schauperl; Klaus R. Liedl (J. Chem. Inf. Model., 2020)

Explicit solvation thermodynamics in ionic solution: extending grid inhomogeneous solvation theory to solvation free energy of salt-water mixtures. - Franz Waibl; Johannes Kraml; Monica L. Fernández-Quintero; Johannes R. Loeffler; Klaus R. Liedl (J. Comput. Aided Mol. Des., 2022)

PEP-Patch: Electrostatics in Protein-Protein Recognition, Specificity, and Antibody Developability. - Valentin J. Hoerschinger; Franz Waibl; Nancy D. Pomarici; Johannes R. Loeffler; Charlotte M. Deane; Guy Georges; Hubert Kettenberger; Monica L. Fernández-Quintero; Klaus R. Liedl (J. Chem. Inf. Model., 2023)

CosolvKit: a Versatile Tool for Cosolvent MD Preparation and Analysis. - Niccolò Bruciaferri; Jérôme Eberhardt; Manuel A. Llanos; Johannes R. Loeffler; Matthew Holcomb; Monica L. Fernández-Quintero; Diogo Santos-Martins; Andrew B. Ward; Stefano Forli (J. Chem. Inf. Model., 2024)