[gmx-users] folding free energy difference of wt and mutant protein?

[David van der Spoel]

On 27/02/16 19:53, Mijiddorj Batsaikhan wrote:
> Dear users,
>
> I want to make mutational free energy difference of a protein structure
> (delta G = G wild-type - G mutant) in protein folding calculations. If you
> do not mind, please give me advice, and suggestions of related tutorials.
>
> Batsaikhan
>
Just do it in the native state and assume that the free energies of the 
unfolded state are identical (or maybe the difference between the free 
energies of the residues in solution). Otherwise it becomes intractable.

-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se