Hydration dependend QENS studies of phopholipid membranes to validate and improve MD simulatons at the short-time regime
MD simulations are often used for intensive studies on complex biological systems as for example membranes, where experiments are limited. In order to validate the simulations on atomistic time scales complementary methods are necessary. Here, on this scales the neutron scattering experiments are ideally suited to verify the simulations and improve the force fields. We intend to study the short-time dynamics in mimic membranes and use the calculated intermediate scattering functions to validate our MD simulations. Therefore, we compared our QENS measurements from the time-of-flight spectrometer TOFTOF (MLZ, Garching) and from IN16B (ILL, Grenoble) on different membrane systems to MD simulations. With decreasing times and distances the simulation data increasingly deviate from the experimental scattering functions due to the incorrectly reproduced water dynamics. The aim of the proposed experiment is to measure the contribution of the hydration and bulk water to the scattering function in order to extract the lipid dynamics from the data and compare it to the corresponding dynamics of the simulation which is believed to describe the lipid dynamics correctly.
Please note that you will need to login with your ILL credentials to download the data.
Download DataThe recommended format for citing this dataset in a research publication is in the following format:
LAUTNER Lisa; BERLINGHOF Marvin; SEYDEL Tilo and UNRUH Tobias. (2016). Hydration dependend QENS studies of phopholipid membranes to validate and improve MD simulatons at the short-time regime. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.8-04-782
ILL has partnered with DataCite as the registration agency
for data persistent identifiers.