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Inclusion of multiple fragment types in the Site Identification by Ligand Competitive Saturation (SILCS) approach

The Site Identification by Ligand Competitive Saturation (SILCS) method identifies the location and approximate affinities of small molecular fragments on a target macromolecular surface by performing Molecular Dynamics (MD) simulations of the target in an aqueous solution of small molecules represe...

Ausführliche Beschreibung

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Bibliographische Detailangaben
Hauptverfasser: Raman, E. Prabhu, Yu, Wenbo, Lakkaraju, Sirish K., MacKerell, Alexander D.
Format: Artigo
Sprache:Inglês
Veröffentlicht: 2013
Schlagworte:
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC3947602/
https://ncbi.nlm.nih.gov/pubmed/24245913
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci4005628
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