> >Could you tell me how r=1.6 is derived.
>
> As J. Chem. Soc. Faraday T. 94:1603–1611. indicates, the r=1.600 was chosen to maintain
> reasonable geometry
> around the metal centres during energy minimisation of the EF-hand. My simulations with r=1.367,
> 1.7131 , 1.50, 1.55 and 1.60 indicate the later (r=1.60) is the best value.
> I am not sure whether the value is accurate, but no other choice for me now.
Thanks, Ji-Lai. I am also interested in knowing how you define a reasonable geometry. Does it means that Ca2+ should have 6-8 coordinated oxygens and the average distance of the oxygens to Ca2+ is around 2.4 Angstrom? I also wonder why the geometry should be maintained in minimization not in dynamics.
Thanks,
Qing
=========================================
Qing Zhang, Ph.D.
The Scripps Research Institute
10550 North Torrey Pines Road, mail MB-5
La Jolla, CA 92037
858-784-2333 (Lab), 917-509-3182 (Cell)
qzhang.scripps.edu, www.qingzhang.info
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Received on Sun Jan 28 2007 - 06:07:09 PST
