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Prediction of the Water Content in Protein Binding Sites
An efficient molecular simulation methodology has been developed to determine the positioning of water molecules in the binding site of a protein or protein-ligand complex. Occupancies and absolute binding free energies of water molecules are computed using a statistical thermodynamics approach. The...
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| Hlavní autoři: | , , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2009
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2891159/ https://ncbi.nlm.nih.gov/pubmed/19754086 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp9047456 |
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