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Ligand binding: evaluating the contribution of the water molecules network using the Fragment Molecular Orbital method
Water molecules play a crucial role in protein–ligand binding, and many tools exist that aim to predict the position and relative energies of these important, but challenging participants of biomolecular recognition. The available tools are, in general, capable of predicting the location of water mo...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2021
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8523014/ https://www.ncbi.nlm.nih.gov/pubmed/34458939 http://dx.doi.org/10.1007/s10822-021-00416-3 |