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A forcefield with discrete displaceable waters and desolvation entropy for hydrated ligand docking
In modeling ligand-protein interactions, the representation and role of water is of great importance. We introduce a forcefield and hydration docking method that enables the automated prediction of waters mediating the binding of ligands with target proteins. The method presumes no prior knowledge o...
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| Main Authors: | , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2012
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3319101/ https://ncbi.nlm.nih.gov/pubmed/22148468 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jm2005145 |
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