ADL: pi-pi bond interaction

Oleg Trott trott at
Wed Feb 12 12:02:47 PST 2014


It's not true that Vina focuses only on polar contacts, but it's true
that it doesn't include any specialized pi-stacking term.

Although it would be *relatively* easy to add to Vina, as I understand
it, the subject is controversial:

On Tue, Feb 11, 2014 at 9:44 AM, Christian Berk <chris.berk at> wrote:
>    Dear all,
>    I  want  to  dock a substrate into a given crystall structure which is
>    presumably held in place via a pi-pi bond interaction. The results I get
>    back from AutoDock vina appear not to consider a pi-pi bond interaction but
>    rather focus on polar contacts only. Is that correct? Can you recommend a
>    way to perform the docking considering a pi-pi bond interaction?
>    Kind regards,
>    Christian Berk
> ________________________________________________
> --- ADL: AutoDock List  --- ---

Oleg Trott, Ph.D. (Columbia University)

Staff Scientist in the Olson Lab
The Scripps Research Institute

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