Computational Study for the Unbinding Routes of β-<i>N</i>-Acetyl-<span style="font-variant: small-caps">d</span>-Hexosaminidase Inhibitor: Insight from Steered Molecular Dynamics Simulations

Computational Study for the Unbinding Routes of β-<i>N</i>-Acetyl-<span style="font-variant: small-caps">d</span>-Hexosaminidase Inhibitor: Insight from Steered Molecular Dynamics Simulations

&#946;-<i>N</i>-Acetyl-<span style="font-variant: small-caps;">d</span>-hexosaminidase from <i>Ostrinia furnacalis</i> (O<i>f</i>Hex1) is a new target for the design of insecticides. Although some of its inhibitors have been found, there...

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Bibliographic Details
Main Authors: Song Hu, Xiao Zhao, Li Zhang
Format: Article
Language:English
Published: MDPI AG 2019-03-01
Series:International Journal of Molecular Sciences
Subjects:
O<i>f</i>Hex1
unbinding mechanism
“open-close” mechanism
steered molecular dynamics
PMFs
Online Access:https://www.mdpi.com/1422-0067/20/6/1516

Internet

https://www.mdpi.com/1422-0067/20/6/1516

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