[AMBER] Molecule with glyco - single amino acid linkage?

From: yunshi11 . <yunshi09.gmail.com>
Date: Mon, 8 May 2017 13:25:23 +1000

Dear all,

I understand that you can easily build glycoprotein or glycopeptide in LEaP
of AMBERTOOLS, using Glycam_06 and Amber ff12SB/ff14SB force fields. But
how about sugars linked to a single amino acid in a way analogous to

For a single Serine (linked via O-glycosylation to a sugar residue) , I'd
like to have both N-terminal and C-terminal present (i.e. -NH3+ and -COO-),
but the official Glycam libraries (GLYCAM_amino_06j_12SB,
GLYCAM_aminoct_06j_12SB, GLYCAM_aminont_06j_12SB) only contain those for
either N-term or C-term residues, not both.

So is there a library for glycosylation on single amino acids? Has anyone
seen publications on parameters for such molecules?

Best regards,
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Received on Sun May 07 2017 - 20:30:02 PDT
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