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Reproducing Crystal Binding Modes of Ligand Functional Groups using Site-Identification by Ligand Competitive Saturation (SILCS) Simulations

The applicability of a computational method, Site Identification by Ligand Competitive Saturation (SILCS), to identify regions on a protein surface with which different types of functional groups on low-molecular weight inhibitors interact is demonstrated. The method involves molecular dynamics (MD)...

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Autores principales: Raman, E. Prabhu, Yu, Wenbo, Guvench, Olgun, MacKerell, Alexander D.
Formato: Artigo
Lenguaje:Inglês
Publicado: 2011
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Acceso en línea:https://ncbi.nlm.nih.gov/pmc/articles/PMC3090225/
https://ncbi.nlm.nih.gov/pubmed/21456594
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci100462t
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