[AMBER] Conformation of sulfated Glucosamine

From: Neha Gandhi <n.gandhiau.gmail.com>
Date: Wed, 6 May 2009 10:54:31 +0100

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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed May 20 2009 - 14:51:51 PDT
Custom Search