Gerhard König
Orcid: 0000-0003-4898-2958
According to our database1,
Gerhard König
authored at least 16 papers
between 1993 and 2022.
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Bibliography
2022
Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure.
J. Comput. Aided Mol. Des., 2022
2021
J. Chem. Inf. Model., 2021
2020
An Alternative to Conventional λ-Intermediate States in Alchemical Free Energy Calculations: λ-Enveloping Distribution Sampling.
J. Chem. Inf. Model., 2020
2017
Absolute binding free energies for octa-acids and guests in SAMPL5 - Evaluating binding free energies for octa-acid and guest complexes in the SAMPL5 blind challenge.
J. Comput. Aided Mol. Des., 2017
Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge.
J. Comput. Aided Mol. Des., 2017
2016
Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and p<i>K</i> <sub>a</sub> corrections.
J. Comput. Aided Mol. Des., 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.
J. Comput. Aided Mol. Des., 2016
2014
Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4.
J. Comput. Aided Mol. Des., 2014
2012
Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: the performance of relative free energy calculations.
J. Comput. Aided Mol. Des., 2012
Computing eigenvectors of block tridiagonal matrices based on twisted block factorizations.
J. Comput. Appl. Math., 2012
2011
Non-Boltzmann sampling and Bennett's acceptance ratio method: How to profit from bending the rules.
J. Comput. Chem., 2011
2010
Proceedings of the International Conference on Computational Science, 2010
2009
1995
Proceedings of the Innovative Konzepte für die Ausbildung, 1995
1993
Proceedings of the Informatik als Schlüssel zur Qualifikation, 1993