ADL: Problem with AutoDock Vina Modeling

Diogo Martins diogo.stmart at gmail.com
Tue Aug 11 23:21:41 PDT 2020


Hi Tram,

I don't know much about Astatine, but if it is similar to iodine you could
maybe model the iodine analogues, perhaps with a larger vdW radii. Of
course this only makes sense if it doesn't do any strong interactions, as
in the vina scoring function it would be described by a vdW-like potential.

On Tue, Aug 11, 2020, 12:05 PM Tram B. Danh <tbdanh at uci.edu> wrote:

> To whom it may concern,
>
> My name is Tram Danh, an undergraduate researcher under the Radiology
> Department at the University of California, Irvine. I have encountered
> problems as I tried to run AutoDock Vina for a structure with At
> (Astatine). The system said that the atom At was not assigned or
> recognized. The structure was successfully obtained via ChemDraw, so I
> couldn't figure out why atom At caused the error. Could you please help me
> solve this problem?
>
> Thank you for your time! I hope to hear back from you soon!
>
> Sincerely,
> Tram Danh
> B.S. Pharmaceutical Sciences | 2021
> Student Researcher Radiology | Department
> University of California, Irvine
> tbdanh at uci.edu
> ________________________________________________
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>


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