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Deprecated: Implicit conversion from float 213.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Adv+Mater 2014 ; 26 (46): 7902-10 Nephropedia Template TP
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Methods for SAXS-based Topological Structure Determination of Biomolecular Complexes #MMPMID24888261
Yang S
Adv Mater 2014[Dec]; 26 (46): 7902-10 PMID24888261show ga
Measurements from small-angle X-ray scattering (SAXS) are highly informative to determine topological structures of bimolecular complexes in solution. Here, current and recent SAXS-driven developments are described, with an emphasis on computational modeling. In particular, accurate methods to computing one theoretical scattering profile from a given structure model are discussed, with a key focus on structure factor coarse-graining and hydration contribution. Methods for reconstructing topological structures from an experimental SAXS profile are currently under active development. We report on several modeling tools designed for conformation generation that make use of either atomic-level or coarse-grained representations. Furthermore, since large biomolecules can adopt multiple well-defined conformations, a traditional single-conformation SAXS analysis is inappropriate, so we also discuss recent methods that utilize the concept of ensemble optimization, weighing in on the SAXS contributions of a heterogeneous mixture of conformations. These tools will ultimately posit the usefulness of SAXS data beyond a simple space-filling approach by providing a reliable structural characterization of biomolecular complexes under physiological conditions.