[Chimera-users] Posing Small Molecules
meng at cgl.ucsf.edu
Thu Dec 15 11:15:52 PST 2011
Yes, you could try moving structures by hand. The structures can be activated/deactivated so you can move one while the other one stays in place when you use the mouse:
There is no feature that will automatically put the molecules together for you. For that, you would have to use some other program such as DOCK.
After the molecules are in place, you can energy-minimize (for example, using menu item Tools... Structure Editing... Minimize Structure).
However, be aware that minimizing in Chimera is fairly slow. You may want to freeze some atoms in place with the "Fixed atoms" option and set "Conjugate Gradient Steps" to 0, at least at first.
I hope this helps,
Elaine C. Meng, Ph.D.
UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab
Department of Pharmaceutical Chemistry
University of California, San Francisco
On Dec 14, 2011, at 7:35 PM, Yoshus Kumka wrote:
> I was wondering if there is a way to place in a molecule into a DNA and then minimize that structure either with chimera or in combination with other programs using chimera. For example, on page "1928" of the paper I attached they discuss posing a small molecule in between bases of the DNA. Here's the paragraph and the underlined sentences are of interest to me.
> If you are wondering why I don't use DeepView for this, my answer is that it is very unstable and crashes more often then producing useful results.
> Thanks for your help in advance.
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