Dear mish,
> I tried to have a look but I can not find if it is parametrized as one
> residue.
> What could be suggested alternative fregmnets which can be joined (from
> GLYCAM_06) to make O-SIALIC ACID residue ?
You might look at examples in R.E.DD.B.
See
http://q4md-forcefieldtools.org/REDDB/download.php
-
http://q4md-forcefieldtools.org/REDDB/projects/F-71/
Gouin et al. J. Org. Chem. 2007, 72, 9032-9045
-
http://q4md-forcefieldtools.org/REDDB/projects/F-72/
Abel et al. J. Phys. Chem. B, 2011, 115, 487–499
-
http://q4md-forcefieldtools.org/REDDB/projects/F-84/
Gouin et al. ChemBioChem, 2010, 11, 1430-1442
-
http://q4md-forcefieldtools.org/REDDB/projects/F-85/
Cezard et al. Phys. Chem. Chem. Phys. 2011, in press.
In these projects you will find information about how to construct new
units for glycoconjugates, and how to set up constraints during the
charge fitting step to generate a new sugar fragment compatible with
previously existing ones.
regards, Francois
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Received on Fri Jun 24 2011 - 23:00:04 PDT
