Dresden 2020 – scientific programme
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BP: Fachverband Biologische Physik
BP 33: Protein Structure and Dynamics
BP 33.5: Invited Talk
Thursday, March 19, 2020, 10:30–11:00, ZEU 250
Atomistic ensembles of proteins and soft matter complexes from MD simulations and solution scattering data — Milos T Ivanovic1, Markus R Hermann2, and •Jochen S Hub1 — 1Unvierstität des Saarlandes, Saarbrücken, Germany — 2Georg-August-Universität Göttingen, Germany
Understanding the function of disordered peptides or soft-matter complexes requires understanding of their conformational ensembles. However, experimental data alone is often insufficient for defining all degrees of freedom of such systems, whereas simulations may be biased by poor sampling or force field limitations. We developed a method for coupling atomistic simulations to small- and wide-angle X-ray scattering (SAXS/WAXS) data, based on Jaynes’ principle of maximum entropy, with the aim to obtain accurate atomistic ensembles biomolecular and soft-matter systems. As examples, we show that the method is capable of overcoming force field inaccuracies in simulations of an intrinsically disordered protein and of a detergent micelle. In addition, we critically review capabilities and limitations of widely used continuum models in deriving micellar structures.
[1] Hub, Curr Opin Struct Biol, 49, 18-26 (2018)
[2] Hermann and Hub, J Chem Theory Comput, 15, 95103-5115 (2019)
[3] Ivanović, Bruetzel, Lipfert, Hub, Angew Chem Int Ed, 57, 5635-5639 (2018)
[4] Ivanović, Hermann, Wójcik, Pérez, Hub, BioRxiv doi:10.1101/815266