normal parametes for guluronic acid residues

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3 years 3 months ago #3906 by gurukatagi
gurukatagi created the topic: parametes for guluronic acid residues
Dear all,
I want to do a cg MD simulation of Ca-alginate hydrogel using Martini.
Although, Martinni provides, paramters for different carbohydrate moeoties, I didnt find the paramters for alginate residues [poly-D-guluronic acid]

Can any one let me know how to get the paramters for this guluronic acid and simulate..

thank you
Gurunath

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3 years 2 months ago #3938 by Clement
Clement replied the topic: parametes for guluronic acid residues
You'll have to derive the parameters yourself. You can follow a tutorial here: md.chem.rug.nl/cgmartini/index.php/parametrzining-new-molecule . Keep us updated!

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