Dear Amber users,
The protein with which I am working shows minimal backbone conformational
changes during ligand binding and presumed that there is high degree of
side-chain conformational changes during binding to ligand.
To capture the correlation between such side-chain conformations, is it
possible to do a correlation of side-chain dihedral angles ( for e.g.
dynamic correlation of chi1 angle ) using PTRAJ?. If so, how can I proceed
further for make a PTRAJ script for the same?
Is it possible to have a similar approach in case of bond vectors ( for
e.g, dynamic correlation of CA-CB vector )
Waiting for your valuable reply.
Thanks in advance
Regards
Aneesh
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Received on Fri Apr 12 2013 - 04:30:03 PDT
