On 3 April 2013 15:53, Jason Swails <jason.swails.gmail.com> wrote:
> Furthermore, you really
> do not have experimental results to compare to that I know of, so you won't
> be able to 'validate' your vacuum simulation against any experimental
> measurements (at least as far as I know -- hopefully someone will fill in
> the blanks if I am mistaken).
>
>
I do not know if I can thoroughly "fill in the blanks", but ion mobility
mass
spectrometry (IM-MS) is an experimental technique able to separate
conformational families of a (let's say) protein in gas phase and through
which one can measure the rotationally averaged collision cross section.
http://en.wikipedia.org/wiki/Ion-mobility_spectrometry
This observable (collision cross section) might be the 'validating' link
between experiments and simulations.
Best,
PS: obviously one has to somewhat prove that the species under
investigation,
passing from solution to gas phase, retain their conformation.
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
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--
Dr Massimiliano Porrini
Institut Européen de Chimie et Biologie (IECB)
CNRS UMR 5248 Chimie et Biologie des Membranes et des Nano-objets (CBMN)
2, rue Robert Escarpit
33607 Pessac Cedex
FRANCE
Tel : 33 (0)5 40 00 30 31
Fax : 33 (0)5 40 00 22 00
http://www.iecb.u-bordeaux.fr/
Emails: m.porrini.iecb.u-bordeaux.fr
M.Porrini.ed.ac.uk
maxp.iesl.forth.gr
mozz76.gmail.com
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Received on Wed Apr 03 2013 - 10:00:03 PDT
