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Neutralize the C and N termini

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Neutralize the C and N termini

Is there a way to neutralize the charges on the C and N termini of a molecule in PyRosetta? I can't seem to find an option to do so, unless the best way is to create custom residues.


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Mon, 2011-07-25 07:24

I'm not sure how to do it in PyRosetta. You shouldn't need whole custom residues; there are patches in the database (chemical/residue_type_sets/fa_standard/patches). I don't know that we have a patch for the non-zwitterionic protein, since that's not very physically plausible, but there are end patches for methlyation, etc. Patches are most easily de-applied and re-applied with code in core/chemical/util.hh, but I'm not sure what python functions those map to.

Tue, 2011-08-02 13:20