Johannes Karwounopoulos

4PUBLICATIONS
8CO-AUTHORS
Computational chemistryProcess control and simulationMicroelectromechanical systems (MEMS)Programming languages
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Publications (4)

|Nov 05, 2025
GoFlow: efficient transition state geometry prediction with flow matching and E(3)-equivariant neural networks.

Leonard Galustian, Konstantin Mark, Johannes Karwounopoulos

|Sep 29, 2025
Graph-based prediction of reaction barrier heights with on-the-fly prediction of transition states.

Johannes Karwounopoulos, Jasper De Landsheere, Leonard Galustian

|Jan 03, 2025
Evaluation of Machine Learning/Molecular Mechanics End-State Corrections with Mechanical Embedding to Calculate Relative Protein-Ligand Binding Free Energies.

Johannes Karwounopoulos, Mateusz Bieniek, Zhiyi Wu

|Aug 24, 2023
Calculations of Absolute Solvation Free Energies with Transformato─Application to the FreeSolv Database Using the CGenFF Force Field.

Johannes Karwounopoulos, Åsmund Kaupang, Marcus Wieder

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Frequent Collaborators

2 joint publications

Esther Heid

1 joint publications

Åsmund Kaupang

1 joint publications

Marcus Wieder

1 joint publications

Stefan Boresch