I guess it depends on the journals you read. I see many more protein-ligand
studies than protein-materials.
On Wed, Oct 5, 2011 at 3:50 PM, Yun Shi <yunshi09.gmail.com> wrote:
> Hi all,
>
> Just out of curiosity, I feel like most people are doing MD simulations
> with
> proteins and materials, while relatively few are doing protein-ligand
> complex. I wonder if this is because ligands (small organic molecules) are
> generally difficult to parameterize, even with GAFF?
>
> Or is this because not too much information about the binding can be
> obtained from a MD simulation that is usually in the timescale from dozens
> to hundreds of nanoseconds?
>
> Thanks,
> Yun
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Received on Wed Oct 05 2011 - 17:00:02 PDT
