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Conformational Ensembles from Experimental Data
and Computer Simulations
Poster Abstracts
77
42-POS
Board 2
Atomistic Structures of Detergent Micelles Refined Against X-ray Solution Scattering Data
Milos T. Ivanovic
, Jochen S. Hub.
Georg August University, Goettingen, Germany.
Detergent micelles have been studied using a range of methods, including small-angle neutron
scattering (SANS), small-angle X-ray scattering (SAXS), high frequency rheology, NMR self-
diffusion, fluorescence techniques, as well as density, viscosity and dielectric constant
measurements. Such methods provide data of limited information content and low spatial
resolution. Therefore, simplified continuum models of certain ad-hoc symmetries, such as
symmetrized ellipsoids, were fitted to such data, but the data alone was insufficient to infer
atomic models. Molecular dynamics (MD) simulations were instead used to derive atomic
models of detergent micelles. However, since simulations were not yet directly compared with
structural experimental data, it remained unclear whether force field imperfections bias the
structure and shape of the simulated micelle. Hence, methods that integrate experimental data
into MD simulations are needed to derive reliable atomic models of micelles. Here, we derived
atomistic models of two maltoside micelles, n-Dodecyl-β-D-Maltoside (DDM) and n-Decyl-β-D-
Maltoside (DM) at temperatures between 10 and 70◦C, by combining experimental SAXS data
with all-atom MD simulations. We incorporated the SAXS data as a energetic restraint into MD
simulations, allowing us to refine micellar structures against structural data. Because all SAXS
calculations were based on explicit-solvent models, the calculations involve accurate physical
models for the hydration layer and the excluded solvent, thereby avoiding any solvent-related
fitting parameters and, in turn, enabling highly predictive structural modelling. The study
highlights that the combination of experiments and simulations provides more detailed and
reliable structures of soft matter systems, as compared to each of the methods alone.