ADL: Query reg. high positive Unbound System's Energy and Final Total Internal Energy

psaravanan at iitg.ernet.in psaravanan at iitg.ernet.in
Thu Jan 9 00:22:24 PST 2014


Dear Autodock Forum Members,

I have carried out several virtual screening of my protein of interest
from ZINC database.

In first virtual screening against NCI diversity set, I found the Unbound
System's Energy and Final Total Internal Energy in agreeable range, sample
file attached : zinc29590257_01_1sfra. In some cases both the energy terms
are zero , for instance in zinc00331745_1sfra.

But in one of the virtual screening, I got high positive Unbound System's
Energy and Final Total Internal Energy for the same protein, sample file
attached : lig_tmp2618_1SFRa. (diff b/w the above energy terms is -20
kcal/mol)

I couldnt understand. There is no error or warning in dlg files.

Please help me out to trouble shoot the error.

Should I use modify any parameter and rerun the virtual screening?


--
P. Saravanan
Research Scholar
Department of Biotechnology
Indian Institute of Technology



-------------- next part --------------
A non-text attachment was scrubbed...
Name: zinc00331745_1sfra.dlg
Type: application/octet-stream
Size: 219241 bytes
Desc: not available
URL: <http://mgldev.scripps.edu/pipermail/autodock/attachments/20140109/d8823300/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: zinc29590257_01_1sfra.dlg
Type: application/octet-stream
Size: 638631 bytes
Desc: not available
URL: <http://mgldev.scripps.edu/pipermail/autodock/attachments/20140109/d8823300/attachment-0004.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: lig_tmp2618_1SFRa.dlg
Type: application/octet-stream
Size: 447055 bytes
Desc: not available
URL: <http://mgldev.scripps.edu/pipermail/autodock/attachments/20140109/d8823300/attachment-0005.obj>


More information about the autodock mailing list