Concepedia
3
Publications
42
Citations
H-Index
2022
Active since
Affiliations
University of Vienna(Current)
University of South Florida
Andreas Schöller is an author at University of Vienna.
Publications per year
2022–2024
Optimizing the Calculation of Free Energy Differences in Nonequilibrium Work SQM/MM Switching Simulations
Andreas Schöller, Fiona L. Kearns, H. Lee Woodcock et al. · The Journal of Physical Chemistry B · 2022 · 19 citations · Full text
Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential
Sara Tkaczyk, Johannes Karwounopoulos, Andreas Schöller et al. · Journal of Chemical Theory and Computation · 2024 · 13 citations
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 · Molecules · 2023 · 10 citations · Full text
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