TY - GEN A1 - Banerjee, Pallavi A1 - Lipowsky, Reinhard A1 - Santer, Mark T1 - Coarse-grained molecular model for the Glycosylphosphatidylinositol anchor with and without protein T2 - Postprints der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe N2 - Glycosylphosphatidylinositol (GPI) anchors are a unique class of complex glycolipids that anchor a great variety of proteins to the extracellular leaflet of plasma membranes of eukaryotic cells. These anchors can exist either with or without an attached protein called GPI-anchored protein (GPI-AP) both in vitro and in vivo. Although GPIs are known to participate in a broad range of cellular functions, it is to a large extent unknown how these are related to GPI structure and composition. Their conformational flexibility and microheterogeneity make it difficult to study them experimentally. Simplified atomistic models are amenable to all-atom computer simulations in small lipid bilayer patches but not suitable for studying their partitioning and trafficking in complex and heterogeneous membranes. Here, we present a coarse-grained model of the GPI anchor constructed with a modified version of the MARTINI force field that is suited for modeling carbohydrates, proteins, and lipids in an aqueous environment using MARTINI's polarizable water. The nonbonded interactions for sugars were reparametrized by calculating their partitioning free energies between polar and apolar phases. In addition, sugar-sugar interactions were optimized by adjusting the second virial coefficients of osmotic pressures for solutions of glucose, sucrose, and trehalose to match with experimental data. With respect to the conformational dynamics of GPI-anchored green fluorescent protein, the accessible time scales are now at least an order of magnitude larger than for the all-atom system. This is particularly important for fine-tuning the mutual interactions of lipids, carbohydrates, and amino acids when comparing to experimental results. We discuss the prospective use of the coarse-grained GPI model for studying protein-sorting and trafficking in membrane models. T3 - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - 1216 KW - Martini force-field KW - osmotic-pressure KW - potential-functions KW - aqueous-solution KW - dynamics KW - coefficient KW - simulation KW - trypanosoma KW - transition KW - parameters Y1 - 2020 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-523742 SN - 1866-8372 IS - 6 ER - TY - GEN A1 - Kriegerowski, Marius A1 - Cesca, Simone A1 - Ohrnberger, Matthias A1 - Dahm, Torsten A1 - Krüger, Frank T1 - Event couple spectral ratio Q method for earthquake clusters BT - application to northwest Bohemia T2 - Postprints der Universität Potsdam Mathematisch-Naturwissenschaftliche Reihe N2 - We develop an amplitude spectral ratio method for event couples from clustered earthquakes to estimate seismic wave attenuation (Q-1) in the source volume. The method allows to study attenuation within the source region of earthquake swarms or aftershocks at depth, independent of wave path and attenuation between source region and surface station. We exploit the high-frequency slope of phase spectra using multitaper spectral estimates. The method is tested using simulated full wave-field seismograms affected by recorded noise and finite source rupture. The synthetic tests verify the approach and show that solutions are independent of focal mechanisms but also show that seismic noise may broaden the scatter of results. We apply the event couple spectral ratio method to northwest Bohemia, Czech Republic, a region characterized by the persistent occurrence of earthquake swarms in a confined source region at mid-crustal depth. Our method indicates a strong anomaly of high attenuation in the source region of the swarm with an averaged attenuation factor of Qp < 100. The application to S phases fails due to scattered P-phase energy interfering with S phases. The Qp anomaly supports the common hypothesis of highly fractured and fluid saturated rocks in the source region of the swarms in northwest Bohemia. However, high temperatures in a small volume around the swarms cannot be excluded to explain our observations. T3 - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - 683 KW - west bohemia KW - attenuation tomography KW - swarm earthquakes KW - focal zone KW - parameters KW - locations KW - fault Y1 - 2019 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-426029 IS - 683 ER - TY - GEN A1 - Müller, Detlef A1 - Böckmann, Christine A1 - Kolgotin, Alexei A1 - Schneidenbach, Lars A1 - Chemyakin, Eduard A1 - Rosemann, Julia A1 - Znak, Pavel A1 - Romanov, Anton T1 - Microphysical particle properties derived from inversion algorithms developed in the framework of EARLINET T2 - Postprints der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe N2 - We present a summary on the current status of two inversion algorithms that are used in EARLINET (European Aerosol Research Lidar Network) for the inversion of data collected with EARLINET multiwavelength Raman lidars. These instruments measure backscatter coefficients at 355, 532, and 1064 nm, and extinction coefficients at 355 and 532 nm. Development of these two algorithms started in 2000 when EARLINET was founded. The algorithms are based on a manually controlled inversion of optical data which allows for detailed sensitivity studies. The algorithms allow us to derive particle effective radius as well as volume and surface area concentration with comparably high confidence. The retrieval of the real and imaginary parts of the complex refractive index still is a challenge in view of the accuracy required for these parameters in climate change studies in which light absorption needs to be known with high accuracy. It is an extreme challenge to retrieve the real part with an accuracy better than 0.05 and the imaginary part with accuracy better than 0.005-0.1 or +/- 50 %. Single-scattering albedo can be computed from the retrieved microphysical parameters and allows us to categorize aerosols into high-and low-absorbing aerosols. On the basis of a few exemplary simulations with synthetic optical data we discuss the current status of these manually operated algorithms, the potentially achievable accuracy of data products, and the goals for future work. One algorithm was used with the purpose of testing how well microphysical parameters can be derived if the real part of the complex refractive index is known to at least 0.05 or 0.1. The other algorithm was used to find out how well microphysical parameters can be derived if this constraint for the real part is not applied. The optical data used in our study cover a range of Angstrom exponents and extinction-to-backscatter (lidar) ratios that are found from lidar measurements of various aerosol types. We also tested aerosol scenarios that are considered highly unlikely, e.g. the lidar ratios fall outside the commonly accepted range of values measured with Raman lidar, even though the underlying microphysical particle properties are not uncommon. The goal of this part of the study is to test the robustness of the algorithms towards their ability to identify aerosol types that have not been measured so far, but cannot be ruled out based on our current knowledge of aerosol physics. We computed the optical data from monomodal logarithmic particle size distributions, i.e. we explicitly excluded the more complicated case of bimodal particle size distributions which is a topic of ongoing research work. Another constraint is that we only considered particles of spherical shape in our simulations. We considered particle radii as large as 7-10 mu m in our simulations where the Potsdam algorithm is limited to the lower value. We considered optical-data errors of 15% in the simulation studies. We target 50% uncertainty as a reasonable threshold for our data products, though we attempt to obtain data products with less uncertainty in future work. T3 - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - 565 KW - aerosol-size distribution KW - backscatter lidar data KW - multiwavelength lidar KW - raman-lidar KW - tropospheric aerosol KW - regularization method KW - integral equations KW - optical-data KW - parameters KW - retrieval Y1 - 2019 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-411934 SN - 1866-8372 IS - 565 ER - TY - GEN A1 - Smith, Taylor A1 - Bookhagen, Bodo A1 - Cannon, Forest T1 - Improving semi-automated glacier mapping with a multi-method approach BT - applications in central Asia T2 - Postprints der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe N2 - Studies of glaciers generally require precise glacier outlines. Where these are not available, extensive manual digitization in a geographic information system (GIS) must be performed, as current algorithms struggle to delineate glacier areas with debris cover or other irregular spectral profiles. Although several approaches have improved upon spectral band ratio delineation of glacier areas, none have entered wide use due to complexity or computational intensity. In this study, we present and apply a glacier mapping algorithm in Central Asia which delineates both clean glacier ice and debris-covered glacier tongues. The algorithm is built around the unique velocity and topographic characteristics of glaciers and further leverages spectral and spatial relationship data. We found that the algorithm misclassifies between 2 and 10% of glacier areas, as compared to a similar to 750 glacier control data set, and can reliably classify a given Landsat scene in 3-5 min. The algorithm does not completely solve the difficulties inherent in classifying glacier areas from remotely sensed imagery but does represent a significant improvement over purely spectral-based classification schemes, such as the band ratio of Landsat 7 bands three and five or the normalized difference snow index. The main caveats of the algorithm are (1) classification errors at an individual glacier level, (2) reliance on manual intervention to separate connected glacier areas, and (3) dependence on fidelity of the input Landsat data. T3 - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - 510 KW - debris-covered glaciers KW - land ice measurements KW - remote-sensing data KW - thematic mapper KW - glims project KW - aster data KW - inventory KW - area KW - deformation KW - parameters Y1 - 2019 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-408471 SN - 1866-8372 IS - 510 ER -