Cargando…
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...
Autores principales: | Decherchi, Sergio, Berteotti, Anna, Bottegoni, Giovanni, Rocchia, Walter, Cavalli, Andrea |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Pub. Group
2015
|
Materias: | |
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 |
Ejemplares similares
-
Purine nucleoside phosphorylase is associated with centrioles and basal bodies
Publicado: (1981) -
Conservation of structure and activity in Plasmodium purine nucleoside phosphorylases
por: Chaikuad, Apirat, et al.
Publicado: (2009) -
Crystallographic snapshots of ligand binding to hexameric purine nucleoside phosphorylase and kinetic studies give insight into the mechanism of catalysis
por: Štefanić, Zoran, et al.
Publicado: (2018) -
Purine nucleoside phosphorylase deficiency in two unrelated Saudi patients
por: Alangari, Abdullah, et al.
Publicado: (2009) -
Structural Determinants of the 5′-Methylthioinosine Specificity of Plasmodium Purine Nucleoside Phosphorylase
por: Donaldson, Teraya M., et al.
Publicado: (2014)