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Trehalose

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Trehalose
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Hi,  I am having trouble minimizing a protein that contains trehalose. Unfortunately, Rosetta does not like trehalose and always deforms it.  

I have no problems with glucose, that's weird because trehalose is a glucose disaccharide.   I am using the flag -include_sugars and the relaxed structure has unrealistic energies because it forces the formation of non-existing bonds.  The main problem is that rosetta assumes it is ->2)-alpha-D-GlucP

 

Trehalose: C12H22O11  // Iupac: Glc(a1-1a)Glc// Wikipedia: 1-α-Glucopyranosyl-1-α-glucopyranosid

Could you please share some ideas to solve this issue? 

thanks in advance 

JP

 

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Thu, 2022-09-08 00:49
jpfuenzalidawx