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Interaction of I50V Mutant and I50L/A71V Double Mutant HIV-protease with Inhibitor TMC114 (Darunavir): Molecular Dynamics Simulation and Binding Free Energy Studies
In the present work the binding of inhibitor TMC114 (darunavir) to wild type (WT), single (I50V) as well as double (I50L/A71V) mutant HIV-proteases (HIV-pr) was investigated with all-atom molecular dynamics (MD) simulations as well as molecular mechanic-Poisson Boltzmann surface area (MM-PBSA) calcu...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2012
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3288396/ https://ncbi.nlm.nih.gov/pubmed/22239286 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp2074804 |
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