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Data analysis of molecular dynamics simulation trajectories of β-sitosterol, sonidegib and cholesterol in smoothened protein with the CHARMM36 force field
Inactivation of smoothened protein (SMO) by the antagonists in SHH-driven cancer types is essential for inhibition of cancer progression. This article presents molecular dynamics (MD) trajectories of water solution of three protein-ligand complexes smoothened-β-sitosterol (SMO-BST), smoothened-sonid...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Elsevier
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7554031/ https://www.ncbi.nlm.nih.gov/pubmed/33083505 http://dx.doi.org/10.1016/j.dib.2020.106350 |