On Mon, Dec 15, 2014, nealec wrote:
>
> I am confused as to why the Amber force field does not seem to apply a
> psi dihedral angle to the N-terminal residue of a protein when using a
> charged N-terminus (nitrogen type N3).
I'm guessing that there is little experimental evidence about psi propensities
for N-terminal residues. Quantum calculations might help, but I don't think
this problem has been attacked in any coordinated way, so Amber force fields
are giving a "default" psi behavior there.
Comments are welcome in case I am missing something.
...dac
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Received on Mon Dec 22 2014 - 06:00:05 PST
