[gmx-users] Simulation of membrane protein

[Tsjerk Wassenaar]

Hey James,

> I've found the same task of MSU's students :) They simulate membrane
> formation without NPT stage ( after NVT they run production MD). From they
> reports I've found that simplest membrane system could be formed within
> 10-30 Ns.  But what about try to make such simulation in vacuum at first
> without any water ? Might the bilayer been formed in such conditions?

Likely, but not in the way you might expect. I'd say it would end up
inside out as the heads are more vacuphobic than the tails :)

Cheers,

Tsjerk



-- 
Tsjerk A. Wassenaar, Ph.D.

post-doctoral researcher
Molecular Dynamics Group
* Groningen Institute for Biomolecular Research and Biotechnology
* Zernike Institute for Advanced Materials
University of Groningen
The Netherlands