Re: [AMBER] Calculating parameters for glycosides

From: Lachele Foley <lf.list.gmail.com>
Date: Tue, 25 Feb 2014 13:51:03 -0500

What glycoside are you trying to construct? The glycam parameter sets
contain relevant info for several aglycons that are often of interest.

If your aglycon isn't supported, you can typically use glycam parameters
for the sugar and other parameters of your choosing for the aglycon. You
only need to develop parameters for the linkage to the aglycon. Depending
on the nature of the aglycon, it might be advisable to generate new charges
as well.



On Tue, Feb 25, 2014 at 12:20 PM, R R S Pissurlenkar
<raghuvir.bcpindia.org>wrote:

> Dear All
> As per the tutorial small molecule parameters can be calculated by
> antechamber; while the carbohydrates one can use glycam.. How about
> glycosides. How can one generate parameters for the same.
>
> Thanks in advance
>
> Raghuvir
>
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-- 
:-) Lachele
Lachele Foley
CCRC/UGA
Athens, GA USA
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Received on Tue Feb 25 2014 - 11:00:02 PST
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