How does SASREF handle the hydration layer for close bodies?

Interactive modelling (MASSHA, SASpy) and global minimization programs (SASREF, BUNCH, CORAL, GLOBSYMM)
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sch
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Joined: 2014.02.14 17:27

How does SASREF handle the hydration layer for close bodies?

#1 Post by sch » 2014.05.12 15:29

I would like to know how SASREF handles the hydration layer of rigid bodies, particularly very close bodies. When I calculate the scattering of each of the rigid bodies separetly, my understanding is that CRYSOL determines the hydration layer of the molecule and incorporates that into the spherical harmonic terms. Then when doing the modeling, SASREF uses the sum of the independent spherical harmonic terms to get the scattering for the entire structure.

How does SASREF change this hydration layer for compact structure? Particularly, if two of the rigid bodies get so close that their hydration layers overlap, will this be taken into account? What if they get so close that there would be no water molecules between them any longer?

SaxsMax
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Re: How does SASREF handle the hydration layer for close bod

#2 Post by SaxsMax » 2014.05.28 13:08

Possible hydration layers overlap is considered as a small effect in rigid body modelling programs and is currently neglected.

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