Hello:
I am running a program that utilizes the Weiner et al Amber84 ff.
What I am looking for to this regard are legacy data for residues ASH
and GLH (protonated ASP and GLU), and their charges and atomic radii.
Needed for instances of close-lying ASP-ASP and GLU-ASP. REDUCE failed
to recognize the existence of a H-bond, and thus both acids were left
in the COO- form. I provided to generate certain specific ASH in the
pdb file.
I was unable to find such data in my installed Amber 8, 9, and 10.
Thanks for indicating if such data are available from the literature.
francesco pietra
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Received on Mon Oct 18 2010 - 01:00:02 PDT
