[Chimera-users] Docking
Greta Hodo
gretahodo96 at hotmail.com
Fri Feb 7 14:45:25 PST 2020
Hi,
I have a problem with the result of autodock Vina. When I load a molecule in “mol2” format and I use AutoDock Vina for docking, the docked molecule is altered. How can be possible? How can I solve my problem?
I attach the photo of the real molecule [cid:C2748141-718F-40C4-8964-A212C52FDB1A]
And this I how the molecule changes after the docking
[cid:C1EDE285-2873-437D-A034-5BB2D031BD67]
The 5-term ring becomes aromatic, while it should have only a double bond. ( this happens both if I save autodock vina result in “mol2” format and “pdb” format
Hope you can help me!
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://plato.cgl.ucsf.edu/pipermail/chimera-users/attachments/20200207/ee00f44a/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: image0.jpeg
Type: image/jpeg
Size: 7193214 bytes
Desc: image0.jpeg
URL: <http://plato.cgl.ucsf.edu/pipermail/chimera-users/attachments/20200207/ee00f44a/attachment-0002.jpeg>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: image1.jpeg
Type: image/jpeg
Size: 6977268 bytes
Desc: image1.jpeg
URL: <http://plato.cgl.ucsf.edu/pipermail/chimera-users/attachments/20200207/ee00f44a/attachment-0003.jpeg>
More information about the Chimera-users
mailing list