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The Importance of Ligand Conformational Energies in Carbohydrate Docking: Sorting the Wheat from the Chaff
Docking algorithms that aim to be applicable to a broad range of ligands suffer reduced accuracy because they are unable to incorporate ligand-specific conformational energies. Here, we develop internal energy functions, Carbohydrate Intrinsic (CHI), to account for the rotational preferences of the...
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| Main Authors: | , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2013
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3936473/ https://ncbi.nlm.nih.gov/pubmed/24375430 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23517 |
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