Enrichment of Druggable Conformations from Apo Protein Structures Using Cosolvent-Accelerated Molecular Dynamics

Here we describe the development of an improved workflow for utilizing experimental and simulated protein conformations in the structure-based design of inhibitors for anti-apoptotic Bcl-2 family proteins. Traditional structure-based approaches on similar targets are often constrained by the sparsit...

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Detalles Bibliográficos
Autores principales: Kalenkiewicz, Andrew, Grant, Barry J., Yang, Chao-Yie
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2015
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4498304/
https://www.ncbi.nlm.nih.gov/pubmed/25906084
http://dx.doi.org/10.3390/biology4020344

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4498304/
https://www.ncbi.nlm.nih.gov/pubmed/25906084
http://dx.doi.org/10.3390/biology4020344

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