Identification of HIV Inhibitors Guided by Free Energy Perturbation Calculations

Free energy perturbation (FEP) theory coupled to molecular dynamics (MD) or Monte Carlo (MC) statistical mechanics offers a theoretically precise method for determining the free energy differences of related biological inhibitors. Traditionally requiring extensive computational resources and experti...

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Hauptverfasser: Acevedo, Orlando, Ambrose, Zandrea, Flaherty, Patrick T., Aamer, Hadega, Jain, Prashi, Sambasivarao, Somisetti V.
Format: Artigo
Sprache:Inglês
Veröffentlicht: 2012
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Article
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC3605731/
https://ncbi.nlm.nih.gov/pubmed/22316150
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