|演 題||「Interpretation of Solution X-ray scattering data by explicit-solvent molecular dynamics」|
|日 時||2017年03月21日(火) 11:00 より 12:00 まで|
|講演者||Prof. Jochen S. HUB
Georg-August-University Gottingen, Germany
Institute for Microbiology and Genetics
分子科学研究所 南実験棟4階 408号室
The interpretation of small and wide-angle X-ray scattering (SWAXS) data from biomolecular samples has remained challenging for multiple reasons. First, SWAXS curves contain only few independent data points, whereas biomolecules contain many more degrees freedom. Second, since scattering contributions from the solvent (hydration layer and excluded solvent) contribute to the signals, such contributions are frequently fitted against the experimental data, thus further reducing the available experimental information. Third, no procedure has been designed that provides statistically founded confidence intervals for the models fitted against the experimental data. These factors lead to a significant risk of overfitting and, hence, of drawing unfounded conclusions.
 Chen and Hub, Biophys. J. 107, 435-447 (2014); Chen and Hub, Biophys. J. 108, 2573–2584 (2015); Chen and Hub, J. Phys. Chem. Lett., 6, 5116–5121 (2015)