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Journal Articles
- 2022
[j13]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): 117-130 (2022)- 2021
- [j12]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): 560-564 (2021) - 2020
- [j11]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): 5407-5423 (2020) - 2017
- [j10]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): 71-85 (2017) - [j9]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): 107-118 (2017) - 2016
- [j8]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): 989-1006 (2016) - [j7]Frank C. Pickard IV, Gerhard König, Florentina Tofoleanu, Juyong Lee, Andrew C. Simmonett, Yihan Shao, Jay W. Ponder, Bernard R. Brooks:
Blind prediction of distribution in the SAMPL5 challenge with QM based protomer and pK a corrections. J. Comput. Aided Mol. Des. 30(11): 1087-1100 (2016) - 2014
- [j6]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): 245-257 (2014) - [j5]Gerhard König:
ONLINE EDUCA BERLIN 2013: Wieder mehr als 2000 Teilnehmer. Inf. Wiss. Prax. 65(2): 137-140 (2014) - 2012
- [j4]Gerhard König, Michael Moldaschl, Wilfried N. Gansterer:
Computing eigenvectors of block tridiagonal matrices based on twisted block factorizations. J. Comput. Appl. Math. 236(15): 3696-3703 (2012) - [j3]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): 543-550 (2012) - 2011
- [j2]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): 1082-1090 (2011) - 2009
- [j1]Gerhard König, Stefan Bruckner, Stefan Boresch:
Unorthodox uses of Bennett's acceptance ratio method. J. Comput. Chem. 30(11): 1712-1718 (2009)
Conference and Workshop Papers
- 2010
- [c3]Wilfried N. Gansterer, Gerhard König:
On twisted factorizations of block tridiagonal matrices. ICCS 2010: 279-287 - 1995
- [c2]Gerhard König:
Elektronische Informationsdienste für Schule und Ausbildung - ein Überblick. INFOS 1995: 289-297 - 1993
- [c1]Gerhard König:
Nutzung elektronischer Fachinformation in Schule und Ausbildung. INFOS 1993: 290-298
Coauthor Index
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