Karl N. Kirschner

According to our database, Karl N. Kirschner authored at least 16 papers between 1993 and 2023.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2023

Open-Source Machine Learning in Computational Chemistry.

Alexander Hagg, Karl N. Kirschner

J. Chem. Inf. Model., August, 2023

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., April, 2023

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

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

2020

Teaching Technical Journalism with an Engineering Foundation.

Karl N. Kirschner, Susanne Keil, Katharina Seuser, Christine Siefer

Proceedings of the 2020 IEEE Global Engineering Education Conference, 2020

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

The International Chair - Concept and Benefits of a New Interdisciplinary Faculty Position.

Karl N. Kirschner, Jürgen Bode, Dirk Reith

Proceedings of the IEEE Global Engineering Education Conference, 2019

2017

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

Proceedings of the Scientific Computing and Algorithms in Industrial Simulations, 2017

2015

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

Proceedings of the Molecular Modeling and the Materials Genome: Foundations of Molecular Modeling and Simulation 2015, 2015

2014

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

2013

Wolf₂Pack - Portal Based Atomistic Force-Field Development.

Ottmar Krämer-Fuhrmann, Jens Neisius, Niklas Gehlen, Dirk Reith, Karl N. Kirschner

J. Chem. Inf. Model., 2013

2012

Mathematics Meets Chemistry - Workflow-guided Evolving Software for Molecular Modelling.

Dirk Reith, Karl N. Kirschner

ERCIM News, 2012

2011

A modern workflow for force-field development - Bridging quantum mechanics and atomistic computational models.

Dirk Reith, Karl N. Kirschner

Comput. Phys. Commun., 2011

2010

Reliable Pathways Toward Multiscale Modelling.

Karl N. Kirschner, Axel Arnold, Astrid Maaß

ERCIM News, 2010

2009

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

1993

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