Hi Carlos,
Could you let me know the journals you read?
Thanks,
Yun
On Wed, Oct 5, 2011 at 4:48 PM, Carlos Simmerling <
carlos.simmerling.gmail.com> wrote:
> 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 or 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 - 17:30:03 PDT
