Andreas Schöller

Publication Activity (10 Years)

Years Active: 2022-2024
Publications (10 Years): 4

Top Topics

Randomized Controlled Trial

Molecular Dynamics

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry. B

Molecules (Basel, Switzerland)

This page only lists publications with an associated author ORCID identifier.

Publications

Sara Tkaczyk, Johannes Karwounopoulos, Andreas Schöller, H Lee Woodcock, Thierry Langer, Stefan Boresch, Marcus Wieder
Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential. Journal of chemical theory and computation (2024)
Sara Tkaczyk, Johannes Karwounopoulos, Andreas Schöller, H Lee Woodcock, Thierry Langer, Stefan Boresch, Marcus Wieder
Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential. Journal of chemical theory and computation 20 (7) (2024)
Andreas Schöller, H Lee Woodcock, Stefan Boresch
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. Molecules (Basel, Switzerland) 28 (10) (2023)
Andreas Schöller, Fiona L Kearns, H Lee Woodcock, Stefan Boresch
Optimizing the Calculation of Free Energy Differences in Nonequilibrium Work SQM/MM Switching Simulations. The journal of physical chemistry. B 126 (15) (2022)