From owner-chemistry@ccl.net Sat Oct  6 08:08:01 2007
From: "Arvydas Tamulis tamulis(~)mserv.itpa.lt" <owner-chemistry- -server.ccl.net>
To: CCL
Subject: CCL: PVED of D- and L-serine molecules
Message-Id: <-35336-071006072419-4410-+lF2LP0yYsqgWnez8hTc8Q- -server.ccl.net>
X-Original-From: Arvydas Tamulis <tamulis-*-mserv.itpa.lt>
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Date: Sat, 6 Oct 2007 14:23:58 +0300 (EEST)
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Sent to CCL by: Arvydas Tamulis [tamulis{=}mserv.itpa.lt]
Dear Flick,
thank you very much for your advises.

Let say You or Others, Do I am right with my further planing work:
I will take coordinates of my obtained enantiomer with lowest total 
energy, then invert coordinates and once again reoptimize geometry of these 
two D- and L-serine molecules, and continue this procedure until I will 
get the same rotomer geometry for each D- and L-serine molecules (until 
the total energies of D- and L-serine molecules will be exactly the same.

After obtaining the D- and L-serine molecules with the exactly the same
geometry, I am planing to apply to DIRAC relativistic package for the 
obtaining the PVED of D- and L-serine molecules.
Maybe somebody else already done these PVED calculations of D- and 
L-amino acids molecules with DIRAC or other packages and can advise me 
with all other problems during this research?

Cheers,
Arvydas

On Fri, 5 Oct 2007, William F. Coleman wcoleman+/-wellesley.edu wrote:

>
> Sent to CCL by: "William F. Coleman" [wcoleman===wellesley.edu]
> One way to invert stereochemistry is with the free DSV Visualizer
> (http://www.accelrys.com/products/downloads/ds_visualizer/index.html).
> GaussView 4 will also do this, they say, but I haven't received ours yet.
>
> I would take one isomer, minimize it using the desired model chemistry,
> and then invert it and calculate the energy of the other isomer.  Even
> with something as simple as serine there will be many local minima arising
>> from rotations about the OH, NH2 and carboxyl groups that producing an
> exact mirror image by optimization of two independently drawn structures
> will be a low probability event.
>
> Cheers,
>
> Flick
>
> _______________
> William F. Coleman
> Professor of Chemistry
> Wellesley College
> Wellesley MA 02481
>
> on leave 2007-08 - please contact via email only
> wcoleman##wellesley.edu
>
> www.wellesley.edu/Chemistry/colemanw.html
>
> Editor, JCE WebWare and JCE Featured Molecules
> http://www.jce.divched.org/JCEDLib/WebWare/
> http://jchemed.chem.wisc.edu/JCEWWW/Features/MonthlyMolecules/index.html>
>
>