An evaluation of machine learning/molecular mechanics end-state corrections with mechanical embedding to calculate relative protein-ligand binding free energies

Fuente: arXiv

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Bibliographic Details
Main Authors:	Karwounopoulos, Johannes, Bieniek, Mateusz, Wu, Zhiyi, Baskerville, Adam L., Koenig, Gerhard, Cossins, Benjamin P., Wood, Geoffrey P. F.
Format:	Preprint
Published:	2024
Subjects:	Computational Physics Biological Physics Chemical Physics 82D03
Online Access:	Acceder al recurso
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Internet

https://arxiv.org/abs/2410.16818