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- W3148282076 abstract "multidomain Transferrin (Tf) complex. This state deconvolution from SAXS is achieved via a Monte Carlo (MC) algorithm seeking the optimization of twostate theoretical scattering profiles against a single SAXS profile of Tf. First, CG simulations are used to characterize the Tf structural flexibility and a recently developed Fast-SAXS method is used to compute SAXS profiles of two Tf states. Second, the details of MC simulations for SAXS analysis are illustrated and the choices of scoring functions are discussed. Finally, we examine the extent to which SAXS data can be used to derive the Tf state population (including averages and uncertainties). Our results demonstrate that the use of the Rg-determining region of the SAXS data (q is up to 0.025/A; referred to as low-q) fails to determine the Tf state population averages. Instead, the SAXS data beyond the low-q region (q is up to 0.15/A) is required for Tf population reconstruction. Furthermore, the use of a higher-q region of SAXS data (q is up to 0.3/A) is shown to improve the population precision by reducing the uncertainties, although with no effect on the accuracy of the averages. Thus, the development of MC-based SAXS analysis and its application to the multidomain Tf complex provide the theoretical basis of using SAXS data for studying macromolecular assemblies." @default.
- W3148282076 created "2021-04-13" @default.
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- W3148282076 date "2011-01-01" @default.
- W3148282076 modified "2023-09-27" @default.
- W3148282076 title "Chiral Sum Frequency Generation Spectroscopy Provides a Set of Optical Vibrational Markers to Distinguish Protein Secondary Structures at Interfaces" @default.
- W3148282076 hasPublicationYear "2011" @default.
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