Macrocycle Cell Permeability Measured by Solvation Free Energies in Polar and Apolar Environments. - Anna S. Kamenik; Johannes Kraml; Florian Hofer 002; Franz Waibl; Patrick K. Quoika; Ursula Kahler; Michael Schauperl; Klaus R. Liedl (J. Chem. Inf. Model., 2020)

Solvation Thermodynamics in Different Solvents: Water-Chloroform Partition Coefficients from Grid Inhomogeneous Solvation Theory. - Johannes Kraml; Florian Hofer 002; Anna S. Kamenik; Franz Waibl; Ursula Kahler; 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)

Structural mechanism of Fab domain dissociation as a measure of interface stability. - Nancy D. Pomarici; Franz Waibl; Patrick K. Quoika; Alexander Bujotzek; Guy Georges; Monica L. Fernández-Quintero; Klaus R. Liedl (J. Comput. Aided Mol. Des., 2023)

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)

Addressing Challenges of Macrocyclic Conformational Sampling in Polar and Apolar Solvents: Lessons for Chameleonicity. - Xuechen Tang; Janik Kokot; Franz Waibl; Monica L. Fernández-Quintero; Anna S. Kamenik; Klaus R. Liedl (J. Chem. Inf. Model., 2023)

Validating Small-Molecule Force Fields for Macrocyclic Compounds Using NMR Data in Different Solvents. - Franz Waibl; Fabio Casagrande; Fabian Dey; Sereina Riniker (J. Chem. Inf. Model., 2024)