Calculation of Relative Binding Free Energy in the Water-Filled Active Site of Oligopeptide-Binding Protein A

The periplasmic oligopeptide binding protein A (OppA) represents a well-known example of water-mediated protein-ligand interactions. Here, we perform free-energy calculations for three different ligands binding to OppA, using a thermodynamic integration approach. The tripeptide ligands share a high...

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Detalles Bibliográficos
Autores principales: Maurer, Manuela, de Beer, Stephanie B. A., Oostenbrink, Chris
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5881882/
https://www.ncbi.nlm.nih.gov/pubmed/27092480
http://dx.doi.org/10.3390/molecules21040499

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5881882/
https://www.ncbi.nlm.nih.gov/pubmed/27092480
http://dx.doi.org/10.3390/molecules21040499

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