Andreas Schöller

Universität Wien

Austria

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Articles (3)

Year:

2024

Year:

2023

Year:

2022

Collaborators (4)

Marcus Wieder

Universität Wien

AUSTRIA

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Henry Woodcock

Professor

University of South Florida

UNITED STATES

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Thierry Langer

Universität Wien

AUSTRIA

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Stefan Boresch

Universität Wien

AUSTRIA

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Andreas Schöller

Research Interests

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Articles (3)

Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential

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

Optimizing the Calculation of Free Energy Differences in Nonequilibrium Work SQM/MM Switching Simulations

Collaborators (4)

Marcus Wieder

Henry Woodcock

Thierry Langer

Stefan Boresch

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