AMBER Archive (2006)

Subject: AMBER: partial charge glycam

From: Kevin Murphy (k.murphy_at_hud.ac.uk)
Date: Fri Jan 20 2006 - 05:28:27 CST

Hi,
Does anyone know how the partial charges are re-calculated or adjusted for non terminal monosacchrides supplied with amber 8 for use with glycam or point me to a reference? I've read Dr Woods paper in J Comput. Chem 2001 on partial charge calculation for methyl glycosides but a lot of the monosacchrides supplied can be linked together to form oligosacchride chains and so don't have the methyl cap.
Any help would be greatly appreciated
 
Thanks
 
Kevin Murphy
 
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