Karina van den Broek

15PUBLICATIONS
16CO-AUTHORS
Computational chemistryProcedural content generationOpen accessFormal methods for softwareCheminformatics and quantitative structure-activity relationships
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Publications (15)

|Sep 11, 2026
Fast intermolecular interaction energy calculation with the OPLS-AA force field.

|Jun 03, 2025
PySSA for Windows: End-User Protein Structure Prediction and Visual Analysis with ColabFold and PyMOL.

Hannah Kullik, Martin Urban, Jonas Schaub

|Aug 08, 2024
An automated calculation pipeline for differential pair interaction energies with molecular force fields using the Tinker Molecular Modeling Package.

Felix Bänsch, Mirco Daniel, Harald Lanig

|Aug 19, 2023
DECIMER.ai: an open platform for automated optical chemical structure identification, segmentation and recognition in scientific publications.

Kohulan Rajan, Henning Otto Brinkhaus, M Isabel Agea

|Jan 02, 2023
MORTAR: a rich client application for in silico molecule fragmentation.

Felix Bänsch, Jonas Schaub, Betül Sevindik

|Nov 11, 2022
Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK).

Jonas Schaub, Julian Zander, Achim Zielesny

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Frequent Collaborators

9 joint publications

Christoph Steinbeck

4 joint publications

Jonas Schaub

3 joint publications

Felix Bänsch

2 joint publications

Martin Urban