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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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Bibliografische gegevens
Hoofdauteurs: Nivedha, Anita K., Makeneni, Spandana, Foley, B. Lachele, Tessier, Matthew B., Woods, Robert J.
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: 2013
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Online toegang: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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