Publications of Gerhard König

König, G.; Sokkar, P.; Pryk, N.; Heinrich, S.; Möller, D.; Cimicata, G.; Matzov, D.; Dietze, P.; Thiel, W.; Bashan, A.; Bandow, J. E.; Zuegg, J.; Yonath, A.; Schulz, F.; Sanchez-Garcia, E. Rational Prioritization Strategy Allows the Design of Macrolide Derivatives that Overcome Antibiotic Resistance. Proceedings of the National Academy of Sciences of the United States of America 2021, 118, e2113632118.

König, G.; Riniker, S. On the Faithfulness of Molecular Mechanics Representations of Proteins Towards Quantum-Mechanical Energy Surfaces. Interface Focus 2020, 10, 20190121.

König, G.; Pickard, F. C.; Huang, J.; Thiel, W.; MacKerell, A. D.; Brooks, B. R.; York, D. M. 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.

König, G.; Reetz, M. T.; Thiel, W. 1-Butanol as a Solvent for Efficient Extraction of Polar Compounds from Aqueous Medium: Theoretical and Practical Aspects. The Journal of Physical Chemistry B 2018, 122, 6975–6988.

König, G.; Brooks, B. R.; Thiel, W.; York, D. M. On the Convergence of Multi-Scale Free Energy Simulations. Molecular Simulation 2018, 44, 1062–1081.

Huang, J.; Mei, Y.; König, G.; Simmonett, A. C.; Pickard IV, F. C.; Wu, Q.; Wang, L.-P.; MacKerell Jr., A. D.; Brooks, B. R.; Shao, Y. An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches. Journal of Chemical Theory and Computation 2017, 13, 679–695.

Tofoleanu, F.; Lee, J.; Pickard, F. C.; König, G.; Huang, J.; Baek, M.; Seok, C.; Brooks, B. R. Absolute Binding Free Energies for Octa-Acids and Guests in SAMPL₅. Journal of Computer-Aided Molecular Design 2017, 31, 107–118.

König, G.; Pickard, F. C.; Huang, J.; Simmonett, A. C.; Tofoleanu, F.; Lee, J.; Dral, P. O.; Prasad, S.; Jones, M.; Shao, Y.; Thiel, W.; Brooks, B. R. Calculating Distribution Coefficients Based on Multi-Scale Free Energy Simulations: an Evaluation of MM and QM/MM Explicit Solvent Simulations of Water-Cyclohexane Transfer in the SAMPL5 Challenge. Journal of Computer-Aided Molecular Design 2016, 30, 989–1006.

Pickard, F. C.; König, G.; Simmonett, A. C.; Shao, J.; Brooks, B. R. An Efficient Protocol for Obtaining Accurate Hydration Free Energies Using Quantum Chemistry and Reweighting from Molecular Dynamics Simulations. Bioorganic & Medicinal Chemistry 2016, 24, 4988–4997.

Pickard, F. C.; König, G.; Tofoleanu, F.; Lee, J.; Simmonett, A. C.; Shao, J.; Ponder, J. W.; Brooks, B. R. Blind Prediction of Distribution in the SAMPL5 Challenge with QM Based Protomer and PK_a Corrections. Journal of Computer-Aided Molecular Design 2016, 1087–1100.