Catalytic Site pKa Values of Aspartic, Cysteine, and Serine Proteases: Constant pH MD Simulations. - Florian Hofer 002; Johannes Kraml; Ursula Kahler; Anna S. Kamenik; Klaus R. Liedl (J. Chem. Inf. Model., 2020)

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)

X-Entropy: A Parallelized Kernel Density Estimator with Automated Bandwidth Selection to Calculate Entropy. - Johannes Kraml; Florian Hofer 002; Patrick K. Quoika; Anna S. Kamenik; Klaus R. Liedl (J. Chem. Inf. Model., 2021)