[gmx-users] Re: implicit solvent and REMD
David van der Spoel
spoel at xray.bmc.uu.se
Tue Apr 27 09:53:03 CEST 2004
On Fri, 2004-04-23 at 17:53, Anton Feenstra wrote:
> Xavier Periole wrote:
> > Wei Fu wrote:
> >> Hi, I want to observe the unfolded state of a protein with 370 residues,
> > unfolded stateSSSSSSS !!! For sure a 370 residues protein must have a lot of
> > unfolded states. I think that this information is unaccessible at the time except
> > if you have thousands of processors available for a long time.
> For given unfolding conditions (e.g., high T, high P, high Urea), there
> is *one* unfolded state. (By definition!)
Just to be somewhat pedantic...
Don't you always have an equilibrium of conformations, i.e. some are
folded some are not?
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
More information about the gromacs.org_gmx-users