Analyze the of X-ray Solution Scattering Data of a DNA structure.

- Molecular Dynamics simulation of the DNA structure was perfomed in the explicit solvent to generate the conformational ensembles.
- In the first set out of the 1020 structures 11 structures fit with the experimental data (upto q=0.6) with chi square less than 1.00. The best fitting with a chi square of 0.576 is shown below.
- In the second set out of 1020 fitted structures only 1 structure is having chi square value less than 1.00. The best fitting with a chi square of 0.984 is shown below.
- In the third set all the structures had chi square value above 1.00. The best fitting with a chi square of 1.309 is shown below.
- Notably the snapshot corresponding to 103ps is observed to have chi square lowest in all the three cases q<0.6, q<0.8 and q<1.0 in crysol fitting.

- The study shows that an all atom MD can be used for structure analysis for fitting solution scattering data.
- Based on the low chi square value from the fitting we could get an idea of cluster of structures corresponding to the experimental data.
- Since the solution scattering data represents the sum of all average fluctuations of the molecule, an ensemble approach similar to that of solution NMR can be hypothesized.

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