AMBER Archive (2009)

Subject: [AMBER] Conformation of sulfated Glucosamine

From: Neha Gandhi (n.gandhiau_at_gmail.com)
Date: Wed May 06 2009 - 04:54:31 CDT

Hi List,

Did anybody tried running unrestrained dynamics of GlcNS6S using
explicit solvent TIP3P? It has highly stable conformation 4C1
according to NMR but with glycam_06 and resp charges, it fluctuates a
lot. How can it explore other conformations even as monosaccharide or
in longer sequence? Am I missing out something?

Thanks 

-- 
Regards,
Neha Gandhi,
School of Biomedical Sciences,
Curtin University of Technology,
GPO Box U1987 Perth,
Western Australia 6845

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