Gerhard König

17 papers Misc 1Journal 14Unranked 2

Year	Rank	Type	Title / Venue / Authors
2025	J	`jnl`	Basic Stability Tests of Machine Learning Potentials for Molecular Simulations in Computational Drug Discovery. J. Chem. Inf. Model. Kavindri Ranasinghe, Adam L. Baskerville, Geoffrey P. F. Wood, Gerhard König
2022	J	`jnl`	Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure. J. Comput. Aided Mol. Des. Benjamin Ries, Karl Normak, R. Gregor Weiß, Salomé Rieder, Emília P. Barros, Candide Champion, Gerhard König, Sereina Riniker
2021	J	`jnl`	Ensembler: A Simple Package for Fast Prototyping and Teaching Molecular Simulations. J. Chem. Inf. Model. Benjamin Ries, Stephanie M. Linker, David F. Hahn, Gerhard König, Sereina Riniker
2020	J	`jnl`	An Alternative to Conventional λ-Intermediate States in Alchemical Free Energy Calculations: λ-Enveloping Distribution Sampling. J. Chem. Inf. Model. Gerhard König, Nina Glaser, Benjamin Schroeder, Alzbeta Kubincová, Philippe H. Hünenberger, Sereina Riniker
2017	J	`jnl`	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. Florentina Tofoleanu, Juyong Lee, Frank C. Pickard IV, Gerhard König, Jing Huang, Minkyung Baek, Chaok Seok, Bernard R. Brooks
2017	J	`jnl`	Absolute binding free energy calculations of CBClip host-guest systems in the SAMPL5 blind challenge. J. Comput. Aided Mol. Des. Juyong Lee, Florentina Tofoleanu, Frank C. Pickard IV, Gerhard König, Jing Huang, Ana Damjanovic, Minkyung Baek, Chaok Seok, Bernard R. Brooks
2016	J	`jnl`	Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and p J. Comput. Aided Mol. Des. Frank C. Pickard IV, Gerhard König, Florentina Tofoleanu, Juyong Lee, Andrew C. Simmonett, Yihan Shao, Jay W. Ponder, Bernard R. Brooks
2016	J	`jnl`	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. 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
2014	J	`jnl`	ONLINE EDUCA BERLIN 2013: Wieder mehr als 2000 Teilnehmer. Inf. Wiss. Prax. Gerhard König
2014	J	`jnl`	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. Gerhard König, Frank C. Pickard IV, Ye Mei, Bernard R. Brooks
2012	J	`jnl`	Computing eigenvectors of block tridiagonal matrices based on twisted block factorizations. J. Comput. Appl. Math. Gerhard König, Michael Moldaschl, Wilfried N. Gansterer
2012	J	`jnl`	Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: the performance of relative free energy calculations. J. Comput. Aided Mol. Des. Gerhard König, Bernard R. Brooks
2011	J	`jnl`	Non-Boltzmann sampling and Bennett's acceptance ratio method: How to profit from bending the rules. J. Comput. Chem. Gerhard König, Stefan Boresch
2010	Misc	`conf`	On twisted factorizations of block tridiagonal matrices. ICCS Wilfried N. Gansterer, Gerhard König
2009	J	`jnl`	Unorthodox uses of Bennett's acceptance ratio method. J. Comput. Chem. Gerhard König, Stefan Bruckner, Stefan Boresch
1995	—	`conf`	Elektronische Informationsdienste für Schule und Ausbildung - ein Überblick. INFOS Gerhard König
1993	—	`conf`	Nutzung elektronischer Fachinformation in Schule und Ausbildung. INFOS Gerhard König