Subject: CCL:Carbohydrate DFT

From: William Winter <winter_2u (a) yahoo.com>
Date: Wed, 2 Feb 2005 19:37:49 -0800 (PST)

Two people you might think about are
Igor Tvaroska  at the Slovak Academy ofScience in
Bratislava http://www.chem.sk/people/tvaroskaigor/
and John Brady inthe Dept of Food Science at Cornell
U. in Ithaca, NY, USA
http://www.foodscience.cornell.edu/faculty/brady.htm
See their links for additional information and email
addresses.
Nicola Catozzi wrote:

>Hi I want to know if there are someone expert in DFT
calculation methods on
>carbohydrates? 
>
>My question is: which  is or which are the best
functionals for dft that
>describe correctly hydrogen bond and weak interaction
like van der walls
>etc
>in sugar moieties?
>
>Now I9m using b3lyp but it under estimate that kind
of forces in my
>experiments...while hf overestimate these effects.
> 
>thanks
>
>By 
>
>Nicola  
>======================================================
>*  Dott. Nicola Catozzi                             
*
>*  Department of Chemistry - University of Ferrara  
*
>*  Via Borsari, 46 - 44100 Ferrara (Italy)          
*
>*  Tel. +39.0532291177; Fax +39.0532291167          
*
>*  E-mail  ctzncl (a) unife.it                          
*
>======================================================
>

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