Deciphering Solution Scattering Data with Experimentally Guided Molecular Dynamics Simulations
2015 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 11, no 2, 780-787 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2015. Vol. 11, no 2, 780-787 p.
IdentifiersURN: urn:nbn:se:uu:diva-249024DOI: 10.1021/ct5009735ISI: 000349934400037OAI: oai:DiVA.org:uu-249024DiVA: diva2:807782
FunderSwedish Research CouncilEU, European Research Council, 279944