Avian Flu Grid

Relaxed Complex Method
 
NAMD
Amber
Gromos
Gromacs
 
Virtual Screening
AutoDock
MGLTools
Resources
 
The RC/MD workflow is complex and computationally demanding, but with strong potentials for application to other infectious diseases. While the MD simulations are more scalable in a high performance computing cluster with low latency network, the virtual screening process requires little interprocessor communication and is highly suitable for a distributed grid environment. [...]

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The avian influenza virus type A, especially subtype H5N1, is becoming the world’s largest pandemic threat due to its high virulence and lethality rate in birds, quickly expanding host reservoir, and high rate of mutations. The two surface glycoproteins, hemagglutinin (HA) and neuraminidase (NA) of influenza virus play important roles in the interactions with cellular [...]

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