marat.talipov at marquette.edu
Tue Jun 14 22:14:46 UTC 2011
I'd like to extend replaceResidue subroutine so it could generate coordinates for the atoms of the new residue, so one could easily mutate any residue in a peptide chain.
My idea is to store the residue coordinates in a Z-matrix format in the database and use them
to calculate the Cartesian coordinates using positions of the backbone atoms (say, CA,C,N) as a reference.
However, I'm not sure what is the best place to keep Z-matrix coordinates of residues. I thought about XXX_sidechain file,
but I got an error "name 'ZMatrix' is not defined".
I was wondering if you could give a couple of hints how should I proceed?
Thanks a lot!
Dr Marat R. Talipov
Department of Chemistry
Wehr Chemistry Building
P.O. Box 1881
Phone: +1 414 477 6081
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