Gerhard König

Publication Activity (10 Years)

Years Active: 1993-2022
Publications (10 Years): 7

Top Topics

Markov Chain Monte Carlo

Competitive Learning

Top Venues

J. Comput. Aided Mol. Des.

J. Chem. Inf. Model.

Inf. Wiss. Prax.

Publications

Benjamin Ries, Karl Normak, R. Gregor Weiß, Salomé Rieder, Emília P. Barros, Candide Champion, Gerhard König, Sereina Riniker
Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure. J. Comput. Aided Mol. Des. 36 (2) (2022)
Benjamin Ries, Stephanie M. Linker, David F. Hahn, Gerhard König, Sereina Riniker
Ensembler: A Simple Package for Fast Prototyping and Teaching Molecular Simulations. J. Chem. Inf. Model. 61 (2) (2021)
Gerhard König, Nina Glaser, Benjamin Schroeder, Alzbeta Kubincová, Philippe H. Hünenberger, Sereina Riniker
An Alternative to Conventional λ-Intermediate States in Alchemical Free Energy Calculations: λ-Enveloping Distribution Sampling. J. Chem. Inf. Model. 60 (11) (2020)
Juyong Lee, Florentina Tofoleanu, Frank C. Pickard IV, Gerhard König, Jing Huang, Ana Damjanovic, Minkyung Baek, Chaok Seok, Bernard R. Brooks
Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge. J. Comput. Aided Mol. Des. 31 (1) (2017)
Florentina Tofoleanu, Juyong Lee, Frank C. Pickard IV, Gerhard König, Jing Huang, Minkyung Baek, Chaok Seok, Bernard R. Brooks
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. 31 (1) (2017)
Gerhard König, Frank C. Pickard IV, Jing Huang, Andrew C. Simmonett, Florentina Tofoleanu, Juyong Lee, Pavlo O. Dral, Samarjeet Prasad, Michael R. Jones, Yihan Shao, Walter Thiel, Bernard R. Brooks
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. 30 (11) (2016)
Frank C. Pickard IV, Gerhard König, Florentina Tofoleanu, Juyong Lee, Andrew C. Simmonett, Yihan Shao, Jay W. Ponder, Bernard R. Brooks
corrections. J. Comput. Aided Mol. Des. 30 (11) (2016)
Gerhard König
ONLINE EDUCA BERLIN 2013: Wieder mehr als 2000 Teilnehmer. Inf. Wiss. Prax. 65 (2) (2014)
Gerhard König, Frank C. Pickard IV, Ye Mei, Bernard R. Brooks
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. 28 (3) (2014)
Gerhard König, Michael Moldaschl, Wilfried N. Gansterer
Computing eigenvectors of block tridiagonal matrices based on twisted block factorizations. J. Comput. Appl. Math. 236 (15) (2012)
Gerhard König, Bernard R. Brooks
Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: the performance of relative free energy calculations. J. Comput. Aided Mol. Des. 26 (5) (2012)
Gerhard König, Stefan Boresch
Non-Boltzmann sampling and Bennett's acceptance ratio method: How to profit from bending the rules. J. Comput. Chem. 32 (6) (2011)
Wilfried N. Gansterer, Gerhard König
On twisted factorizations of block tridiagonal matrices. ICCS (1) (2010)
Gerhard König, Stefan Bruckner, Stefan Boresch
Unorthodox uses of Bennett's acceptance ratio method. J. Comput. Chem. 30 (11) (2009)
Gerhard König
Elektronische Informationsdienste für Schule und Ausbildung - ein Überblick. INFOS (1995)
Gerhard König
Nutzung elektronischer Fachinformation in Schule und Ausbildung. INFOS (1993)