the problems I mentioned, and you will need to
> do
> >> extensive validation on the topologies of your ligands. Again, it
> depends
> >> on your exact research question: if you’re doing high-throughput like
> >> screening, qualitative models might be good enough. Als
n-ligand binding/docking/unbinding
> (depening on research question). I would also be very skeptical of any
> (absolute) kinetics produced by CG simulations.
>
> As a last ditch effort you could look into multiscaling, but that's a
> research topic in its own.
>
>
> Peter
>
ccurately. The art is in picking one that (at
> least) reproduces what you're interested in.
>
>
> Peter
>
> On 29-03-19 17:26, Justin Lemkul wrote:
> >
> >
> > On 3/29/19 9:17 AM, Mac Kevin Braza wrote:
> >> Thank you Professor Lemkul,
> >>
>
Lemkul wrote:
>
>
> On 3/29/19 3:32 AM, Mac Kevin Braza wrote:
> > Hello everyone,
> >
> > I am simulating a coarse-grained model of a membrane protein (GPCR) in
> > lipid bilayer and an all-atom ligand octopamine. I build the protein,
> > solutes, and membrane
complex. I want to know if where can this error originate and how can we
fix them?
We will appreciate any help you will give. Thank you very much!
Best regards,
Mac Kevin E. Braza
On Fri, Mar 29, 2019 at 2:28 PM Mac Kevin Braza wrote:
> I am simulating a coarse-grained model of a octopam
