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

[raja]

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

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