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Significant Enhancement of Docking Sensitivity using Implicit Ligand Sampling

The efficient and accurate quantification of protein-ligand interactions using computational methods is still a challenging task. Two factors strongly contribute to the failure of docking methods to predict free energies of binding accurately: the insufficient incorporation of protein flexibility co...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Hauptverfasser: Xu, Mengang, Lill, Markus A.
Format: Artigo
Sprache:Inglês
Veröffentlicht: 2011
Schlagworte:
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC3172320/
https://ncbi.nlm.nih.gov/pubmed/21375306
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci100457t
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