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Development of refinement with experimental data

David van der Spoel, Moreno Marcellini, Jan Davidsson, Collaborators from Gothenburg

Within the GROMACS software suite a module is being implemented for refinement of molecular structure with respect to data from X-ray scattering. The first implementation uses the Debye scattering formula in order to estimate the scattering from a biomolecule in solution. From this a harmonic potential function is derived comparing the observed to the computed scattering. The derivative of this formula with respect to the coordinates yields the forces on the atoms. Applications to a number of protein data sets both from Small and Wide angle X-ray scattering (SAXS/WAXS) will be performed.