Stefan Boresch

16PUBLICATIONS
72CO-AUTHORS
Statistical mechanics in chemistryTheoretical quantum chemistryNeural networksComputational chemistryComputational complexity and computability
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Publications (16)

|Jul 22, 2026
Dual-Coordinate Relative Free Energy Simulations Using Machine-Learned Interatomic Potentials.

|Dec 17, 2025
Repeatability of Relative Free Energy Calculations in Solution with ANI-2x and MACE-OFF23.

Sara Tkaczyk, Thierry Langer, Marcus Wieder

|Nov 11, 2025
Architecture-Independent Absolute Solvation Free Energy Calculations with Neural Network Potentials.

Anna Katharina Picha, Sara Tkaczyk, Thierry Langer

|Sep 11, 2025
Transferable Neural Network Potentials and Condensed Phase Properties.

Anna Katharina Picha, Marcus Wieder, Stefan Boresch

|Aug 27, 2025
Optimizing Absolute Binding Free Energy Calculations for Production Usage.

Zhiyi Wu, Gerhard Konig, Stefan Boresch

|Sep 20, 2024
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed.

Wonmuk Hwang, Steven L Austin, Arnaud Blondel

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Frequent Collaborators

5 joint publications

H Lee Woodcock

4 joint publications

Marcus Wieder

4 joint publications

Thierry Langer

3 joint publications

Fiona L Kearns