On 6/08/2012 8:58 PM, Acoot Brett wrote:
Dear All,
I have a protein with about 400 amino acids. I have done a production MD of it.
I find in the 400 amino acids, there is 1 amino acids, during the whole MD
process, this residue moves in a extremely large scope in comparison with all
the other residues.
Do you think this single residue with extremely large-scale movement in the
whole MD has important biological function, or has no biological function?
I'd start by proving that it was not a problem with periodic boundary
conditions! If real, movement may or may not be indicative of functional
significance - the question is impossible to answer out of context.
Mark
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