Laboratoire Léon Brillouin

UMR12 CEA-CNRS, Bât. 563 CEA Saclay

91191 Gif sur Yvette Cedex, France


BD diffusons les neutrons

Structure and ensemble refinement against SWAXS data with explicit-solvent MD simulations
Jochen Hub
Universität des Saarlandes
Mercredi 16/02/2022, 19:30-20:31

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Small-angle and wide-angle X-ray scattering in solution (SAXS, WAXS, SWAXS) is an increasingly accurate method for obtaining structural information on biomolecules and soft-matter complexes in solution. However, the interpretation of the solution scattering data by computational methods is complicated by (i) the low information content of the data and (ii) by scattering contributions from the hydration layer and excluded solvent, leading to a significant risk of over interpretation upon fitting structural models against SWAXS data.To overcome such problems, we have developed methods for interpreting SWAXS data with all-atom explicit-solvent molecular dynamics (MD) simulations. In this talk we show how  MD simulations aid the interpretation of SWAXS data in multiple manners: The physical information in atomistic force fields complements the low information SWAXS data; explicit-solvent MD is used to predict solvent scattering contributions, and the MD-related sampling methods may guide the structure refinement against SWAXS data.

Contact : Alain MENELLE


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