Deciphering solution scattering data with experimentally guided molecular dynamics simulations.

Björling A, Niebling S, Marcellini M, van der Spoel D, Westenhoff S

J Chem Theory Comput 11 (2) 780-787 [2015-02-10; online 2015-02-18]

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.

Affiliated researcher

PubMed 25688181

DOI 10.1021/ct5009735

Crossref 10.1021/ct5009735

pmc: PMC4325560