Gerhard Konig

A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes

Molecules, (2018) 23, 2695-2719
DOI: 10.3390/molecules23102695

On the convergence of multi-scale free energy simulations

Mol Simul, (2018) 44, 1062-1081
DOI: 10.1080/08927022.2018.1475741