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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...

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Bibliografiske detaljer
Main Authors: Raman, E. Prabhu, Yu, Wenbo, Lakkaraju, Sirish K., MacKerell, Alexander D.
Format: Artigo
Sprog:Inglês
Udgivet: 2013
Fag:
Online adgang: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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