IBBR Publications

Found 2 results
Filters: Author is König, Gerhard  [Clear All Filters]
2018
König G, Pickard FC, Huang J, Thiel W, Mackerell AD, Brooks BR, York DM. A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes. Molecules. 2018 ;23(10).
2017
Huang J, Mei Y, König G, Simmonett AC, Pickard FC, Wu Q, Wang L-P, Mackerell AD, Brooks BR, Shao Y. An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches. J Chem Theory Comput. 2017 ;13(2):679-695.