Scott,
you are asking for opinions when you should be asking for hard data.
CNS, refmac and phenix all can regularize a structural model. If your
primary consideration is speed, you should simply try all three and
compare cpu time.
Cheers,
Ed.
On 07/23/2012 12:50 PM, Scott Foy wrote:
Hello Everyone,
We are computationally averaging several homologous protein structures into a
single structure. This of course will lead to a single protein structure that
possesses poor biophysical characteristics of bond lengths, bond angles, steric
hindrance, etc. Therefore, we will need a refinement program that is very rapid
and that will restore optimal protein parameters upon input of a single PDB
coordinate file. We are considering several programs such as Phenix and CNS and
would appreciate any comments or opinions as to recommendations, advantages,
and disadvantage for these, or other, programs. We will need to refine
thousands of PDB files so speed is a significant consideration.
Thank you everyone for your input.
Sincerely,
Scott Foy
[email protected]
