On 12/10/12 10:50 AM, Steven Neumann wrote:
Would you also specify in each US window specific residue instead of
the whole protein?
That really depends on whether the residue-ion distance reflects the desired
reaction coordinate and if doing so is superior to using the protein-ion
distance. The chosen group(s) must define a suitable reaction coordinate for
the process of interest.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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