Hydration water is the natural matrix of biological macromolecules and is essential for their activity in cells. The coupling between water and protein dynamics has been intensively studied, yet it remains controversial. Here we combine protein perdeuteration, neutron scattering and molecular dynamics simulations to explore the nature of hydration water motions at temperatures between 200 and 300 K, across the so-called protein dynamical transition, in the intrinsically disordered human protein tau and the globular maltose binding protein. Quasi-elastic broadening is fitted with a model of translating, rotating and immobile water molecules. In both experiment and simulation, the translational component markedly increases at the protein dynamical transition (around 240 K), regardless of whether the protein is intrinsically disordered or folded. Thus, we generalize the notion that the translational diffusion of water molecules on a protein surface promotes the large-amplitude motions of proteins that are required for their biological activity.

NeXus is an effort by an international group of scientists to define a common data exchange and archival format for neutron, X-ray and muon experiments. NeXus is built on top of the scientific data format HDF5 and adds domain-specific rules for organizing data within HDF5 files, in addition to a dictionary of well defined domain-specific field names. The NeXus data format has two purposes. First, it defines a format that can serve as a container for all relevant data associated with a beamline. This is a very important use case. Second, it defines standards in the form of application definitions for the exchange of data between applications. NeXus provides structures for raw experimental data as well as for processed data.

Relaxation dynamics was investigated in the hydrogen-bonded glass former glycerol using incoherent neutron scattering and depolarized light scattering. The neutron data have a q-independent form in the intermediate β-relaxation regime implying factoratization of the q and ω dependences. Similar susceptibility spectra obtained from both data sets qualitatively resembling the mode coupling theory scenario. Quantitative fits indicate apparent deviations of the exponents from mode coupling theory predictions suggesting that the influence of vibrational modes is severe in network glass formers.

Thin layers of water on biomolecular and other nanostructured surfaces can be supercooled to temperatures not accessible with bulk water. Chen et~al. [Proc. Natl. Acad. Sci. U.S.A. 103, 9012 (2006)] suggested that anomalies near 220~K observed by quasielastic neutron scattering can be explained by a hidden critical point of bulk water. Based on more sensitive measurements of water on perdeuterated phycocyanin, using the new neutron backscattering spectrometer SPHERES, and an improved data analysis, we present results that show no sign of such a fragile-to-strong transition. The inflection of the elastic intensity at 220~K has a dynamic origin that is compatible with a calorimetric glass transition at 170~K. The temperature dependence of the relaxation times is highly sensitive to data evaluation; it can be brought into perfect agreement with the results of other techniques, without any anomaly.

The vibrational and relaxational dynamics of glycerol has been measured by incoherent neutron scattering for energy transfers from some 10 μeV to several 10 meV, and for temperatures from 4 to 413 K. On heating towards and above the glass transition, scattering from low-frequency vibrations shows an unspectacular increase that is consistent with ultrasonic data. We propose using the vibrational density of states for calculating the Fourier transformed time correlation function S(q,t) without the cutoff usually imposed by the kinematics of neutron scattering. For high temperatures and low frequencies, structural relaxation is well described by the empirical Kohlrausch law. There is no extended crossover region between vibrations and structural relaxation.

BornAgain is a free and open-source multi-platform software framework for simulating and fitting X-ray and neutron reflectometry, off-specular scattering, and grazing-incidence small-angle scattering (GISAS). This paper concentrates on GISAS. Support for reflectometry and off-specular scattering has been added more recently, is still under intense development and will be described in a later publication. BornAgain supports neutron polarization and magnetic scattering. Users can define sample and instrument models through Python scripting. A large subset of the functionality is also available through a graphical user interface. This paper describes the software in terms of the realized non-functional and functional requirements. The web site https://www.bornagainproject.org/ provides further documentation.