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Prediction of water and metal binding sites and their affinities by using the Fold-X force field
The empirical force field Fold-X was developed previously to allow rapid free energy calculations in proteins. Here, we present an enhanced version of the force field allowing prediction of the position of structural water molecules and metal ions, together called single atom ligands. Fold-X picks u...
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| Main Authors: | , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
National Academy of Sciences
2005
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC1177371/ https://ncbi.nlm.nih.gov/pubmed/16006526 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0501980102 |
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