Dear Amberites
I have calculated charges using RESP procedure in
antechamber for one of my ligands: Telmisartan. The ligand
contains a carboxylate moiety which I want to keep charged
while simulation, so I defined formal -1 charge during
gaussian job.
I derived the PREP file for the ligand using RESP which is
Telmisartan_charged_resp.prep. I then converted this into a
MOL2 file using
% antechamber -rn TEL -fi prepi -i
Telmisartan_charged_resp.prep -fo mol2 -o
Telmisartan_charged_resp_ante.mol2
I then looked into the Telmisartan_charged_resp_ante.mol2
file for charges.
Following are the RESP derived charges for certain atoms >>>
Carboxylate Carbon (C32) > 0.9513
1st Carboxylate Oxygen (01) > - 0.8119
2nd Carboxylate Oxygen (02) > - 0.8119
Please suggest me if these charges look reasonable for
charged carboxylate moiety (it does add to a formal -1
charge approximately).
Thanks, I look forward to hear from you.
Akshay Patny (Olemiss)
Akshay Patny
(Graduate Student . PhD)
Department of Medicinal Chemistry
School of Pharmacy, University of Mississippi
417, Faser Hall, University, MS - 38677
Tel : 662-915-1286(Off.)
E-mail : akshay17.olemiss.edu
Web : www.olemiss.edu
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Received on Sun Jan 21 2007 - 06:07:34 PST
