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Molecular dynamics and Monte Carlo simulations for protein–ligand binding and inhibitor design()
BACKGROUND: Non-nucleoside inhibitors of HIV reverse transcriptase are an important component of treatment against HIV infection. Novel inhibitors are sought that increase potency against variants that contain the Tyr181Cys mutation. METHODS: Molecular dynamics based free energy perturbation simulat...
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| Publicat a: | Biochim Biophys Acta |
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| Autors principals: | , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2014
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4339369/ https://ncbi.nlm.nih.gov/pubmed/25196360 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bbagen.2014.08.018 |
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