Effect of polarization on HIV-1protease and fluoro-substituted inhibitors binding energies by large scale molecular dynamics simulations

Molecular dynamics simulations in explicit water are carried out to study the binding of six inhibitors to HIV-1 protease (PR) for up to 700 ns using the standard AMBER force field and polarized protein-specific charge (PPC). PPC is derived from quantum mechanical calculation for protein in solution...

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Detalles Bibliográficos
Autores principales: Duan, Li L., Zhu, T., Li, Yu C., Zhang, Qing G., Zhang, John Z. H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5290483/
https://www.ncbi.nlm.nih.gov/pubmed/28155907
http://dx.doi.org/10.1038/srep42223

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