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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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| Publicado no: | Nat Commun |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Nature Pub. Group
2015
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4308819/ https://ncbi.nlm.nih.gov/pubmed/25625196 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/ncomms7155 |
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