Current State of Modeling of carbohydrates

Roy Jefferis r.jefferis at bham.ac.uk
Thu Jun 22 03:27:31 EST 1995

In article <3s9d9m$dnd at Phoenix.kent.edu>, Todd J. Raeker says:
>Hello all,
>  I am currently conducting theoretical modeling research in the materials 
>chemistry area.  I am considering broadening my research into the 
>bio-materials arena.  I would be very gald to here any comments or receive 
>references discussing the current state of affairs in modeling carbohydrates.  
>What are your feelings as to what are the important questions that modeling can 
>help answer?  From what I can gather from scanning through the recent literature 
>their appears to not be much happening with modeling.  Is this so?  I have 
>developed a few techniques in materials chemistry that may very well be quite 
>useful in bio-materials modeling.
> I will summarize replies if there is interest.  Thanks for any info sent my 
>Dr. Todd Raeker

Dear Todd

Pleased to read of your interest. I am not a modeller but
I am beginning to talk to people who are. Our interest is in the 
glycosylation of the Fc region of human IgG antibodies. The CHO is 
"sequestered" within the protein structure and is essential for biological
activity. X-ray structure suggests 85 non-covalent interactions between 
the CHO and the protein. We are looking to model the CHO as it would be in 
free solution for comparison with the structure in the protein. This would
contribute to fundamental knowledge and may allow CHO engineering to 
produce new bio-molecules. We have made mutant proteins in which we
have engineered out contact residues.

Our recent papers in this area are:

Lund et al., (1995).Oligosaccharide-protein interactions in IgG 
can modulate recognition by Fc receptors FASEB J 9, 115-119

Gilhespy-Muskett et al., (1994) Novel 13C isotopic labelling strategy
for probing structure and dynamics of glycan chains in situ on 
glycoproteins. Glycobiology, 4, 485-489.

We are "talking" with Liz Hounsell, Steve Homans and Geert Jan Boons. The 
first two are "chairing" sessions of EGC-1, 

regards, Roy Jefferis

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