On Tue, Nov 22, 2011, Jose Borreguero wrote:
>
> Is there any algorithm/procedure to calculate NOEs from an MD trajectory?
> I'd greatly appreciate any references where the algorithm is described
It's not often done, but here is a good reference:
%A N.L. Fawzi
%A A.H. Phillips
%A J.Z. Ruscio
%A M. Doucleff
%A D.E. Wemmer
%A T. Head-Gordon
%T Structure and Dynamics of the A beta 21-30 Peptide from the Interplay of
NMR Experiments and Molecular Simulations
%J J. Am. Chem. Soc.
%V 130
%P 6145-6158
%D 2008
see also the correction, JACS 133:11816 (2011).
...dac
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Received on Tue Nov 22 2011 - 08:00:03 PST
