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Discover binding pathways using the sliding binding-box docking approach: Application to binding pathways of oseltamivir to avian influenza H5N1 neuraminidase

Journal of Computer-Aided Molecular Design, ISSN: 1573-4951, Vol: 27, Issue: 8, Page: 689-695
2013
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Article Description

Drug binding and unbinding are transient processes which are hardly observed by experiment and difficult to analyze by computational techniques. In this paper, we employed a cost-effective method called "pathway docking" in which molecular docking was used to screen ligand-receptor binding free energy surface to reveal possible paths of ligand approaching protein binding pocket. A case study was applied on oseltamivir, the key drug against influenza a virus. The equilibrium pathways identified by this method are found to be similar to those identified in prior studies using highly expensive computational approaches. © 2013 Springer Science+Business Media Dordrecht.

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