Effects of Water Models on Binding Affinity: Evidence from All-Atom Simulation of Binding of Tamiflu to A/H5N1 Neuraminidase

The influence of water models SPC, SPC/E, TIP3P, and TIP4P on ligand binding affinity is examined by calculating the binding free energy ΔG (bind) of oseltamivir carboxylate (Tamiflu) to the wild type of glycoprotein neuraminidase from the pandemic A/H5N1 virus. ΔG (bind) is estimated by the Molecul...

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Bibliographic Details
Main Authors: Nguyen, Trang Truc, Viet, Man Hoang, Li, Mai Suan
Format: Artigo
Language:Inglês
Published: Hindawi Publishing Corporation 2014
Subjects:
Research Article
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC3929574/
https://ncbi.nlm.nih.gov/pubmed/24672329
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1155/2014/536084
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