Andreas Schöller

3PUBLICATIONS
5CO-AUTHORS
Statistical mechanics in chemistryTheoretical quantum chemistry
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Publications (3)

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

Sara Tkaczyk, Johannes Karwounopoulos, Andreas Schöller

|May 27, 2023
Exploring Routes to Enhance the Calculation of Free Energy Differences via Non-Equilibrium Work SQM/MM Switching Simulations Using Hybrid Charge Intermediates between MM and SQM Levels of Theory or Non-Linear Switching Schemes.

Andreas Schöller, H Lee Woodcock, Stefan Boresch

|Apr 11, 2022
Optimizing the Calculation of Free Energy Differences in Nonequilibrium Work SQM/MM Switching Simulations.

Andreas Schöller, Fiona Kearns, H Lee Woodcock

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Frequent Collaborators

3 joint publications

Stefan Boresch

2 joint publications

H Lee Woodcock

1 joint publications

Fiona Kearns

1 joint publications

Thierry Langer