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ORCIDKarl N. Kirschner
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2020 – today
- 2023
[j10]Max Müller, Alexander Hagg
, Robin Strickstrock, Marco Hülsmann, Alexander Asteroth, Karl N. Kirschner, Dirk Reith:
Determining Lennard-Jones Parameters Using Multiscale Target Data through Presampling-Enhanced, Surrogate-Assisted Global Optimization. J. Chem. Inf. Model. 63(7): 1872-1881 (2023)- [j9]Alexander Hagg, Karl N. Kirschner:
Open-Source Machine Learning in Computational Chemistry. J. Chem. Inf. Model. 63(15): 4505-4532 (2023) - 2022
- [j8]Robin Strickstrock, Marco Hülsmann, Dirk Reith, Karl N. Kirschner:
Optimizing Lennard-Jones parameters by coupling single molecule and ensemble target data. Comput. Phys. Commun. 274: 108285 (2022) - [j7]Walter Fiedler, Fabian Freisleben, Jasmin Wellbrock, Karl N. Kirschner:
Mebendazole's Conformational Space and Its Predicted Binding to Human Heat-Shock Protein 90. J. Chem. Inf. Model. 62(15): 3604-3617 (2022) - 2020
- [c3]Karl N. Kirschner, Susanne Keil, Katharina Seuser, Christine Siefer:
Teaching Technical Journalism with an Engineering Foundation. EDUCON 2020: 808-813
2010 – 2019
- 2019
- [j6]Austen Bernardi, Roland Faller, Dirk Reith, Karl N. Kirschner:
ACPYPE update for nonuniform 1-4 scale factors: Conversion of the GLYCAM06 force field from AMBER to GROMACS. SoftwareX 10: 100241 (2019) - [c2]Karl N. Kirschner, Jürgen Bode, Dirk Reith:
The International Chair - Concept and Benefits of a New Interdisciplinary Faculty Position. EDUCON 2019: 775-780 - 2017
- [p1]Thorsten Köddermann, Martin R. Schenk, Marco Hülsmann, Andreas Krämer, Karl N. Kirschner, Dirk Reith:
Molecular Dynamics Simulation of Membrane Free Energy Profiles Using Accurate Force Field for Ionic Liquids. Scientific Computing and Algorithms in Industrial Simulations 2017: 265-284 - 2015
- [c1]Marco Hülsmann, Karl N. Kirschner, Andreas Krämer, Doron D. Heinrich, Ottmar Krämer-Fuhrmann, Dirk Reith:
Optimizing Molecular Models Through Force-Field Parameterization via the Efficient Combination of Modular Program Packages. FOMMS 2015: 53-77 - 2014
- [j5]Antje Wolf, Sebastian Schoof, Sascha Baumann, Hans-Dieter Arndt, Karl N. Kirschner:
Structure-activity relationships of thiostrepton derivatives: implications for rational drug design. J. Comput. Aided Mol. Des. 28(12): 1205-1215 (2014) - 2013
- [j4]Ottmar Krämer-Fuhrmann, Jens Neisius, Niklas Gehlen, Dirk Reith, Karl N. Kirschner:
Wolf2Pack - Portal Based Atomistic Force-Field Development. J. Chem. Inf. Model. 53(4): 802-808 (2013) - 2012
- [i2]Dirk Reith, Karl N. Kirschner:
Mathematics Meets Chemistry - Workflow-guided Evolving Software for Molecular Modelling. ERCIM News 2012(88) (2012) - 2011
- [j3]Dirk Reith, Karl N. Kirschner:
A modern workflow for force-field development - Bridging quantum mechanics and atomistic computational models. Comput. Phys. Commun. 182(10): 2184-2191 (2011) - 2010
- [i1]Karl N. Kirschner, Axel Arnold, Astrid Maaß:
Reliable Pathways Toward Multiscale Modelling. ERCIM News 2010(81) (2010)
2000 – 2009
- 2009
- [j2]Amanda M. Salisburg, Ashley L. Deline, Katrina W. Lexa, George C. Shields, Karl N. Kirschner:
Ramachandran-type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field. J. Comput. Chem. 30(6): 910-921 (2009)
1990 – 1999
- 1993
- [j1]Marcus W. Jurema, Karl N. Kirschner, George C. Shields:
Modeling of magic water clusters (H2O)20 and (H2O)21H+ with the PM3 quantum-mechanical method. J. Comput. Chem. 14(11): 1326-1332 (1993)
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