Validating solution ensembles from molecular dynamics simulation by wide-angle X-ray scattering data.

ABSTRACT: Wide-angle x-ray scattering (WAXS) experiments of biomolecules in solution have become increasingly popular because of technical advances in light sources and detectors. However, the structural interpretation of WAXS profiles is problematic, partly because accurate calculations of WAXS profiles from structural models have remained challenging. In this work, we present the calculation of WAXS profiles from explicit-solvent molecular dynamics (MD) simulations of five different proteins. Using only a single fitting parameter that accounts for experimental uncertainties because of the buffer subtraction and dark currents, we find excellent agreement to experimental profiles both at small and wide angles. Because explicit solvation eliminates free parameters associated with the solvation layer

SUBMITTER: Chen PC 

PROVIDER: S-EPMC4104061 | biostudies-literature | 2014 Jul

REPOSITORIES: biostudies-literature