Is DAMMIF and DAMMIN in the ATSAS package offer good possibility to model SAXS scattering profiles of polysaccharides like starch? Or is is mostly suitable for just Protein modeling?
DAMMIN/DAMMIF is not suitable for ab initio modeling of polymers at all. I have tried to do that by myself many years ago. The results were strange. I discussed it with D. Svergun, who developed this program. First, the structure that you are trying to restore could be any but monodisperse like proteins have. Polymers have conformation mobility and every single chain exists in its own unique conformation that could be change at the next moment. There is a distribution of conformation of macromolecules in solution. DAMMIN/DAMMIF has no sense in this case. Second, the structure must be compact to have Porod behavior at high q.
Sergey,
have you tried to compare with MD, and then to refine the sim against the small angle scattering profile? This may the same kind of information but with the bonus of understanding the intra-molecular interactions?
It does sound like a lot of work though,
regards
Chris
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