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- W2018572014 abstract "Solution scattering experiments on biological macromolecules measure one-dimensional intensity profiles that serve as signatures of the underlying three-dimensional atomistic structure. For X-rays, these intensities are Fourier transforms of the electron pair-distance distribution function (PDDF). The PDDFs contain the maximum amount of information accessible in such experiments, and they greatly aid in the interpretation of the scattering data. Because of this fundamental and practical importance of the PDDFs, inverse Fourier transform methods are commonly applied to obtain the PDDFs from the measured scattering data. However, these transforms are limited by the finite range of scattering angles probed in experiments and by statistical uncertainties. By contrast, in molecular dynamics simulation the real space information is directly accessible. We developed a method to calculate the PDDfs from atomistic structures, together with accurate scattering intensities in both SAXS and WAXS regimes. For a selection of proteins, we first show that the calculated scattering intensities are in excellent agreement with precise measurements. We then demonstrate that a q-range up to 2-3 Å-1 in the WAXS regime is sufficient to resolve most of the features of the exact PDDFs, providing guidance for the design of scattering experiments." @default.
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- W2018572014 date "2013-01-01" @default.
- W2018572014 modified "2023-10-17" @default.
- W2018572014 title "SAXS/WAXS Intensities and Pair-Distance Distribution Functions from Molecular Dynamics Simulations" @default.
- W2018572014 doi "https://doi.org/10.1016/j.bpj.2012.11.233" @default.
- W2018572014 hasPublicationYear "2013" @default.
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