Modeling of magic water clusters (H2O)20 and (H2O)21H+ with the PM3 quantum-mechanical method. - Marcus W. Jurema; Karl N. Kirschner; George C. Shields (J. Comput. Chem., 1993)

Ramachandran-type plots for glycosidic linkages: Examples from molecular dynamic simulations using the Glycam06 force field. - Amanda M. Salisburg; Ashley L. Deline; Katrina W. Lexa; George C. Shields; Karl N. Kirschner (J. Comput. Chem., 2009)

Reliable Pathways Toward Multiscale Modelling. - Karl N. Kirschner; Axel Arnold; Astrid Maaß (ERCIM News, 2010)

A modern workflow for force-field development - Bridging quantum mechanics and atomistic computational models. - Dirk Reith; Karl N. Kirschner (Comput. Phys. Commun., 2011)

Mathematics Meets Chemistry - Workflow-guided Evolving Software for Molecular Modelling. - Dirk Reith; Karl N. Kirschner (ERCIM News, 2012)

Wolf2Pack - Portal Based Atomistic Force-Field Development. - Ottmar Krämer-Fuhrmann; Jens Neisius; Niklas Gehlen; Dirk Reith; Karl N. Kirschner (J. Chem. Inf. Model., 2013)

Structure-activity relationships of thiostrepton derivatives: implications for rational drug design. - Antje Wolf; Sebastian Schoof; Sascha Baumann; Hans-Dieter Arndt; Karl N. Kirschner (J. Comput. Aided Mol. Des., 2014)

Optimizing Molecular Models Through Force-Field Parameterization via the Efficient Combination of Modular Program Packages. - Marco Hülsmann; Karl N. Kirschner; Andreas Krämer; Doron D. Heinrich; Ottmar Krämer-Fuhrmann; Dirk Reith (FOMMS, 2015)

Molecular Dynamics Simulation of Membrane Free Energy Profiles Using Accurate Force Field for Ionic Liquids. - Thorsten Köddermann; Martin R. Schenk; Marco Hülsmann; Andreas Krämer; Karl N. Kirschner; Dirk Reith (Scientific Computing and Algorithms in Industrial Simulations, 2017)

The International Chair - Concept and Benefits of a New Interdisciplinary Faculty Position. - Karl N. Kirschner; Jürgen Bode; Dirk Reith (EDUCON, 2019)

ACPYPE update for nonuniform 1-4 scale factors: Conversion of the GLYCAM06 force field from AMBER to GROMACS. - Austen Bernardi; Roland Faller; Dirk Reith; Karl N. Kirschner (SoftwareX, 2019)

Teaching Technical Journalism with an Engineering Foundation. - Karl N. Kirschner; Susanne Keil; Katharina Seuser; Christine Siefer (EDUCON, 2020)

Optimizing Lennard-Jones parameters by coupling single molecule and ensemble target data. - Robin Strickstrock; Marco Hülsmann; Dirk Reith; Karl N. Kirschner (Comput. Phys. Commun., 2022)

Mebendazole's Conformational Space and Its Predicted Binding to Human Heat-Shock Protein 90. - Walter Fiedler; Fabian Freisleben; Jasmin Wellbrock; Karl N. Kirschner (J. Chem. Inf. Model., 2022)

Determining Lennard-Jones Parameters Using Multiscale Target Data through Presampling-Enhanced, Surrogate-Assisted Global Optimization. - Max Müller; Alexander Hagg; Robin Strickstrock; Marco Hülsmann; Alexander Asteroth; Karl N. Kirschner; Dirk Reith (J. Chem. Inf. Model., 2023)

Open-Source Machine Learning in Computational Chemistry. - Alexander Hagg; Karl N. Kirschner (J. Chem. Inf. Model., 2023)