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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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Bibliografiske detaljer
Udgivet i:Biochim Biophys Acta
Main Authors: Cole, Daniel J., Tirado-Rives, Julian, Jorgensen, William L.
Format: Artigo
Sprog:Inglês
Udgivet: 2014
Fag:
Online adgang: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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