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Theoretical and Computational Chemistry

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Zhiyi Wu

2 results in Authors: Zhiyi Wu

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

712

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Theoretical and Computational Chemistry

Optimizing Absolute Binding Free Energy Calculations for Production Usage

Zhiyi Wu, Gerhard Koenig, Stefan Boresch, Benjamin Cossins

Version 2 posted 11 April 2025

429

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