A selective method for optimizing ensemble docking-based experiments on an InhA Fully-Flexible receptor model

BACKGROUND: In the rational drug design process, an ensemble of conformations obtained from a molecular dynamics simulation plays a crucial role in docking experiments. Some studies have found that Fully-Flexible Receptor (FFR) models predict realistic binding energy accurately and improve scoring t...

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Detalles Bibliográficos
Autores principales: De Paris, Renata, Vahl Quevedo, Christian, Ruiz, Duncan D., Gargano, Furia, de Souza, Osmar Norberto
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2018
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6013854/
https://www.ncbi.nlm.nih.gov/pubmed/29929475
http://dx.doi.org/10.1186/s12859-018-2222-2

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6013854/
https://www.ncbi.nlm.nih.gov/pubmed/29929475
http://dx.doi.org/10.1186/s12859-018-2222-2

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