Re: [AMBER] DNA + intercalator

From: Bill Ross <>
Date: Sat, 25 Jul 2009 00:03:06 +0100

> We dont have anyinitial structure
> and I know that I can use Sirius to manually dock the drug, but,
> where to begin? Outside of the DNA? Starting with the drug already
> intercalated in the DNA? Near the PO4- group?

If the drug intercalates between bases, I would start with it intercalated
because it will probably not achieve that state in normal simulation


AMBER mailing list
Received on Fri Jul 24 2009 - 18:09:18 PDT
Custom Search