The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning

The study of biomolecular interactions between a drug and its biological target is of paramount importance for the design of novel bioactive compounds. In this paper, we report on the use of molecular dynamics (MD) simulations and machine learning to study the binding mechanism of a transition state...

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Detalles Bibliográficos
Autores principales: Decherchi, Sergio, Berteotti, Anna, Bottegoni, Giovanni, Rocchia, Walter, Cavalli, Andrea
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Pub. Group 2015
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4308819/
https://www.ncbi.nlm.nih.gov/pubmed/25625196
http://dx.doi.org/10.1038/ncomms7155

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4308819/
https://www.ncbi.nlm.nih.gov/pubmed/25625196
http://dx.doi.org/10.1038/ncomms7155

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