[gmx-users] folding free energy difference of wt and mutant protein?
David van der Spoel
spoel at xray.bmc.uu.se
Sat Feb 27 20:49:56 CET 2016
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.
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
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