Nutzung elektronischer Fachinformation in Schule und Ausbildung. - Gerhard König (INFOS, 1993)

Elektronische Informationsdienste für Schule und Ausbildung - ein Überblick. - Gerhard König (INFOS, 1995)

Unorthodox uses of Bennett's acceptance ratio method. - Gerhard König; Stefan Bruckner; Stefan Boresch (J. Comput. Chem., 2009)

On twisted factorizations of block tridiagonal matrices. - Wilfried N. Gansterer; Gerhard König (ICCS, 2010)

Non-Boltzmann sampling and Bennett's acceptance ratio method: How to profit from bending the rules. - Gerhard König; Stefan Boresch (J. Comput. Chem., 2011)

Computing eigenvectors of block tridiagonal matrices based on twisted block factorizations. - Gerhard König; Michael Moldaschl; Wilfried N. Gansterer (J. Comput. Appl. Math., 2012)

Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: the performance of relative free energy calculations. - Gerhard König; Bernard R. Brooks (J. Comput. Aided Mol. Des., 2012)

Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4. - Gerhard König; Frank C. Pickard IV; Ye Mei; Bernard R. Brooks (J. Comput. Aided Mol. Des., 2014)

ONLINE EDUCA BERLIN 2013: Wieder mehr als 2000 Teilnehmer. - Gerhard König (Inf. Wiss. Prax., 2014)

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. - Gerhard König; Frank C. Pickard IV; Jing Huang 004; Andrew C. Simmonett; Florentina Tofoleanu; Juyong Lee; Pavlo O. Dral; Samarjeet Prasad; Michael R. Jones; Yihan Shao; Walter Thiel; Bernard R. Brooks (J. Comput. Aided Mol. Des., 2016)

Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections. - Frank C. Pickard IV; Gerhard König; Florentina Tofoleanu; Juyong Lee; Andrew C. Simmonett; Yihan Shao; Jay W. Ponder; Bernard R. Brooks (J. Comput. Aided Mol. Des., 2016)

Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge. - Juyong Lee; Florentina Tofoleanu; Frank C. Pickard IV; Gerhard König; Jing Huang 004; Ana Damjanovic; Minkyung Baek; Chaok Seok; Bernard R. Brooks (J. Comput. Aided Mol. Des., 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. - Florentina Tofoleanu; Juyong Lee; Frank C. Pickard IV; Gerhard König; Jing Huang 004; Minkyung Baek; Chaok Seok; Bernard R. Brooks (J. Comput. Aided Mol. Des., 2017)

An Alternative to Conventional λ-Intermediate States in Alchemical Free Energy Calculations: λ-Enveloping Distribution Sampling. - Gerhard König; Nina Glaser; Benjamin Schroeder 002; Alzbeta Kubincová; Philippe H. Hünenberger; Sereina Riniker (J. Chem. Inf. Model., 2020)

Ensembler: A Simple Package for Fast Prototyping and Teaching Molecular Simulations. - Benjamin Ries; Stephanie M. Linker; David F. Hahn; Gerhard König; Sereina Riniker (J. Chem. Inf. Model., 2021)

Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure. - Benjamin Ries; Karl Normak; R. Gregor Weiß; Salomé Rieder; Emília P. Barros; Candide Champion; Gerhard König; Sereina Riniker (J. Comput. Aided Mol. Des., 2022)