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Theoretical and Computational Chemistry

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Sara Tkaczyk

3 results in Authors: Sara Tkaczyk

Theoretical and Computational Chemistry

Insights and Challenges in Correcting Force Field Based Solvation Free Energies Using A Neural Network Potential

Johannes Karwounopoulos, Zhiyi Wu, Sara Tkaczyk, Shuzhe Wang, Adam Baskerville, Kavindri Ranasinghe, Thierry Langer, Geoffrey Wood, Marcus Wieder, Stefan Boresch

Version 2 posted 01 March 2024

714

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Theoretical and Computational Chemistry

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

Sara Tkaczyk, Johannes Karwounopoulos, Andreas Schöller, H. Lee Woodcock, Thierry Langer, Stefan Boresch, Marcus Wieder

Version 3 posted 19 March 2024

1,411

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Theoretical and Computational Chemistry

Architecture independent absolute solvation free energy calculations with neural network potentials

Anna Katharina Picha, Sara Tkaczyk, Marcus Wieder, Stefan Boresch

Version 1 posted 05 May 2025

204

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