Dear All,
I am wondering if we can combine RESP and AM1-BCC results of some parts of
a residue to create a modified residue. I have a big residue which has a
backbone part similar to CYS. What I wanna do is to use antechamber to
create the charges for all of the atoms except the backbone ones. I want
to use the original resp charges of the backbone atoms while bcc charges
for the rest of the atoms (in this residue). I know that charge methods
are just to mirror the electrostatic potentials, which means we can
have different charge distributions for a molecule that can create the
same electrostatic potential effects. If someone can direct me to some
papers/literature discussing this issue, I will greatly appreciate it.
Thanks.
Best,
--
Ilyas Yildirim
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- Department of Chemisty - -
- University of Rochester - -
- Hutchison Hall, # B10 - -
- Rochester, NY 14627-0216 - Ph.:(585) 275 67 66 (Office) -
- http://www.pas.rochester.edu/~yildirim/ -
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Received on Sun Mar 25 2007 - 06:07:49 PDT
