[gmx-users] is the D G sol of g_sas useless? why?

[David van der Spoel]

Felipe Villanelo wrote:
> Hi gmxs,
> 
> I'm trying to compute a aproximated D G of binding between two proteins 
> using a termodynamic cycle, and the D Gsol calculated with g_sas (from 
> 10 ns dynamics for every situation)
> But I had read here, that the value this way calculated is useless.... why?
> 
First you have to check the literature. This calculation is based on a 
paper more than 20 years old, and the main feature of this calculation 
is it's simplicity. Second you have to verify that the calculation is 
done correctly...

> Waiting for answer
> 
> -----
> 
> Felipe Villanelo Lizana
> Biochemist
> Laboratorio de Biología Estructural y Molecular
> Universidad de Chile
> 
> 
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> 
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-- 
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se