title: Deciphering solution scattering data with experimentally guided molecular dynamics simulations.
abstract: Time-resolved X-ray solution scattering is an increasingly popular method to measure conformational changes in proteins. Extracting structural information from the resulting difference X-ray scattering data is a daunting task. We present a method in which the limited but precious information encoded in such scattering curves is combined with the chemical knowledge of molecular force fields. The molecule of interest is then refined toward experimental data using molecular dynamics simulation. Therefore, the energy landscape is biased toward conformations that agree with experimental data. We describe and verify the method, and we provide an implementation in GROMACS.
authors: Department of Chemistry and Molecular Biology, University of Gothenburg, SE-405 30 Gothenburg, Sweden
authors: Alexander
authors: A
authors: Björling
authors: Stephan
authors: S
authors: Niebling
authors: Moreno
authors: M
authors: Marcellini
authors: David
authors: D
authors: van der Spoel
authors: Sebastian
authors: S
authors: Westenhoff
mesh_terms: D056004:Molecular Dynamics Simulation; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D012996:Solutions / Q000737:chemistry; D013997:Time Factors; D014965:X-Rays
chemical_list: D011506:Proteins; D012996:Solutions