Publikationen von Gerhard König
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Zeitschriftenartikel (10)
2021
Zeitschriftenartikel
118 (46), e2113632118 (2021)
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 2020
Zeitschriftenartikel
10 (6), 20190121 (2020)
On the faithfulness of molecular mechanics representations of proteins towards quantum-mechanical energy surfaces. Interface Focus 2018
Zeitschriftenartikel
23 (10), 2695 (2018)
A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes. Molecules
Zeitschriftenartikel
122 (27), S. 6975 - 6988 (2018)
1-Butanol as a Solvent for Efficient Extraction of Polar Compounds from Aqueous Medium: Theoretical and Practical Aspects. The Journal of Physical Chemistry B
Zeitschriftenartikel
44 (13-14), S. 1062 - 1081 (2018)
On the convergence of multi-scale free energy simulations. Molecular Simulation 2017
Zeitschriftenartikel
13 (2), S. 679 - 695 (2017)
An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches. Journal of Chemical Theory and Computation
Zeitschriftenartikel
31 (1), S. 107 - 118 (2017)
Absolute binding free energies for octa-acids and guests in SAMPL5. Journal of Computer-Aided Molecular Design 2016
Zeitschriftenartikel
30 (11), S. 989 - 1006 (2016)
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
Zeitschriftenartikel
24 (20), S. 4988 - 4997 (2016)
An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations. Bioorganic & Medicinal Chemistry
Zeitschriftenartikel
Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pKa corrections. Journal of Computer-Aided Molecular Design, S. 1087 - 1100 (2016)