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Mapping Functional Group Free Energy Patterns at Protein Occluded Sites: Nuclear Receptors and G-Protein Coupled Receptors

[Image: see text] Occluded ligand-binding pockets (LBP) such as those found in nuclear receptors (NR) and G-protein coupled receptors (GPCR) represent a significant opportunity and challenge for computer-aided drug design. To determine free energies maps of functional groups of these LBPs, a Grand-C...

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Detalles Bibliográficos
Autores principales:	Lakkaraju, Sirish Kaushik, Yu, Wenbo, Raman, E. Prabhu, Hershfeld, Alena V., Fang, Lei, Deshpande, Deepak A., MacKerell, Alexander D.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2015
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4372819/ https://www.ncbi.nlm.nih.gov/pubmed/25692383 http://dx.doi.org/10.1021/ci500729k

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