[gmx-users] Extra paramter to watch for mutants activity in MD run

X.Periole X.Periole at rug.nl
Mon Feb 20 09:15:14 CET 2006

Hi Raja,

Have a look at this:
M.A. Ceruso et al.
J Mol Biol. 2004 Apr 30;338(3):469-81.

It might give you some ideas.

> Dear All,
>     I have simulated a protein whose experimental 
>mutants activity is
>     known. For that protein, the mutant residues lies 
>far away from the
>     active site are contributing to its enhanced 
>activity. But how
>     these residues from far end of active site showing 
>effect on
>     catalytic activity is unknown. Now I have completed 
>simulating that
>     protein in wild type condition for 2ns and further 
>look forward to
>     monitor some parameter say for example the distance 
>between the
>     mutant residues and the set of active site residues 
>and more. Hope
>     it will help me to get some insight for 
>rationalization of the
>     mutants of interest. Now I look forward some extra 
>parameter from
>     your end, which I can monitor from MD run so that I 
>can better
>     rationalize the mutants’ activity.
> Beg your pardon for such a long mail. 
> With thanks!
> B.Nataraj
> -- 
>  raja
>  raja_28 at fastmail.us
> -- 
> http://www.fastmail.fm - One of many happy users:
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