Non-standard amino acid

From: Austin B. Yongye (
Date: Mon Nov 10 2008 - 17:05:01 CST

Hi everyone,
I would like to generate ESP partial atomic charges for a glycine residue, modified at the C-terminus with a thioester moiety and capped at the N-terminus with an acetyl group.
ie CH3-C(O)-NH-CH2-C(O)-S-CH2-R

It is not clear to me, how to treat the charges for the rest of the residue after the acetyl group has been removed.

This is my target residue:

Any ideas will be appreciated.


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