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"The performance of ANI-ML potentials for ligand-n(H2O) ..."

Mütesir Temel, Omer Tayfuroglu, Abdulkadir Kocak (2023)

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DOI: 10.1002/JCC.27022

access: closed

type: Journal Article

metadata version: 2023-02-25

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Mütesir Temel, Omer Tayfuroglu, Abdulkadir Kocak:
The performance of ANI-ML potentials for ligand-n(H₂O) interaction energies and estimation of hydration free energies from end-point MD simulations. J. Comput. Chem. 44(4): 559-569 (2023)

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