I have sent this to the computational chemistry list and not
received that many responses. Forgive the cross-posting,
but I would like to begin modeling these molecules as soon
as possible. Here is my question:
I am using the AMBER forcefield with the Homans carbohydrate
parameters (AMBER*) in the InsightII2000 package from MSI to
model glycosides. I would like to compare these models with
models of their thio-counterparts. What are people's
experience using AMBER * on thioglycosides? The major issue
with using these parameters is that there does not seem to
be a suitable parameter set/potential type for the sulfur
atom in the glycosidic linkage---the only ones relating to
sulfur I could find were for disulfides/methionine and
cystine.
Any advice/comments would be greatly appreciated.
Neil Whittemore
whittemo_at_stripe.colorado.edu
Received on Thu Oct 05 2000 - 20:41:55 PDT
