Marcus Wieder

11PUBLICATIONS
24CO-AUTHORS
Statistical mechanics in chemistryProgramming languagesComputational chemistryBiomolecular modelling and designBiologically active molecules
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Publications (11)

|Mar 25, 2024
Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential.

Sara Tkaczyk, Johannes Karwounopoulos, Andreas Schöller

|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

|Apr 29, 2022
Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics program.

Marcus Wieder, Markus Fleck, Benedict Braunsfeld

|Oct 23, 2021
Improved Lipophilicity and Aqueous Solubility Prediction with Composite Graph Neural Networks.

Oliver Wieder, Mélaine Kuenemann, Marcus Wieder

|Sep 27, 2021
Fitting quantum machine learning potentials to experimental free energy data: predicting tautomer ratios in solution.

Marcus Wieder, Josh Fass, John D Chodera

|Jun 14, 2021
Dummy Atoms in Alchemical Free Energy Calculations.

Markus Fleck, Marcus Wieder, Stefan Boresch

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Frequent Collaborators

4 joint publications

Stefan Boresch

3 joint publications

Thierry Langer

2 joint publications

Vasiliy Bakulev

2 joint publications

Gert Lubec