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When running molecular simulations, what is the consequence of not capping the n- and c-terminus? I...

When running molecular simulations, what is the consequence of not capping the n- and c-terminus?

I have been following gromacs tutorials and haven't come across any that deal with capping the termini, so is it important?

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Interesting question. I have to admit, that I haven't really come across it, but for the moment it seems to me that this mechanism is used mainly to protect short alpha helices and stabilize them. See this articles: "Helix stop signals in proteins and peptides: the capping box." and this one: "Helix capping." A lot of research is done in combination with actin filaments, where the capping plays an important role in stabilizing the filament strands - either prohibiting the addition of new monomers and on the other hand preventing the removal of elements from the polymer strand. This review gives an overview:"F-actin capping proteins." This research article might also be interesting when doing simulations:"N- and C-capping preferences for all 20 amino acids in alpha-helical peptides." As always, if you have some problems with access to the articles, let me know.

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