TY - JOUR A1 - Emonts, Jessica A1 - Buyel, Johannes Felix T1 - An overview of descriptors to capture protein properties – Tools and perspectives in the context of QSAR modeling JF - Computational and Structural Biotechnology Journal N2 - Proteins are important ingredients in food and feed, they are the active components of many pharmaceutical products, and they are necessary, in the form of enzymes, for the success of many technical processes. However, production can be challenging, especially when using heterologous host cells such as bacteria to express and assemble recombinant mammalian proteins. The manufacturability of proteins can be hindered by low solubility, a tendency to aggregate, or inefficient purification. Tools such as in silico protein engineering and models that predict separation criteria can overcome these issues but usually require the complex shape and surface properties of proteins to be represented by a small number of quantitative numeric values known as descriptors, as similarly used to capture the features of small molecules. Here, we review the current status of protein descriptors, especially for application in quantitative structure activity relationship (QSAR) models. First, we describe the complexity of proteins and the properties that descriptors must accommodate. Then we introduce descriptors of shape and surface properties that quantify the global and local features of proteins. Finally, we highlight the current limitations of protein descriptors and propose strategies for the derivation of novel protein descriptors that are more informative. KW - Prediction of molecular features KW - Protein structure complexity KW - Quantitative structure activity relationship KW - Scalar parameters KW - Shape and surface properties Y1 - 2023 U6 - https://doi.org/10.1016/j.csbj.2023.05.022 SN - 2001-0370 (online-ressource) IS - 21 SP - 3234 EP - 3247 PB - Research Network of Computational and Structural Biotechnology CY - Gotenburg ER - TY - JOUR A1 - Hirschfeld, Julian A. A1 - Lustfeld, Hans A1 - Reißel, Martin A1 - Steffen, Bernhard T1 - A novel scheme for precise diagnostics and effective stabilization of currents in a fuel cell stack JF - International Journal of Energy Research N2 - A novel scheme for detecting inhomogeneous internal currents in a fuel cell stack is presented. In this paper the scheme is investigated for the case that the flow field plates consist of graphite. Then plates of high conductivity, e.g. aluminium between the flow field plates together with small slits in these plates have three effects: (a) Whenever a local inhomogeneity of the electric current occurs at a particular cell in the stack, this will induce a surface current close to that cell perpendicular to the averaged current. This current can be detected. (b) The plates of high conductivity completely prevent the inhomogeneities from spreading to neighbouring cells. (c) Even at the particular cell the inhomogeneity is suppressed as far as possible. Thus this scheme leads to much better diagnostic possibilities and at the same time reduces electric instabilities to an extent, where they probably become harmless. This scheme will first be explained for a simple model to clarify the idea. However, very precise three dimensional computations using realistic parameters are presented, corroborating the results of the simple model. Y1 - 2010 U6 - https://doi.org/10.1002/er.1662 SN - 0363-907X VL - 34 IS - 3 SP - 293 EP - 301 PB - Wiley CY - London ER - TY - JOUR A1 - Scholz, A. A1 - Ley, Wilfried A1 - Dachwald, Bernd A1 - Miau, J. J. A1 - Juang, J. C. T1 - Flight results of the COMPASS-1 picosatellite mission JF - Acta Astronautica N2 - The mission of the COMPASS-1 picosatellite is to take pictures of the earth, to validate a space-borne GPS receiver developed by the German Aerospace Center, and to verify the proper operation of the magnetic attitude control system in orbit. The spacecraft was launched on April 28, 2008 from the Indian space port Sriharikota, as part of the PSLV-C9 world record launch that simultaneously brought ten satellites into orbit. The mission operations were carried out from the ground stations in Aachen and Tainan. Arising difficulties in the communication link were overcome with the support of individuals from the amateur radio community. After several months of mission operation, abundant housekeeping and mission data has been commanded, received and analyzed and is presented in this paper. Y1 - 2010 U6 - https://doi.org/10.1016/j.actaastro.2010.06.040 SN - 0094-5765 VL - 76 IS - 9-10 SP - 1289 EP - 1298 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Hirschfeld, Julian A. A1 - Lustfeld, Hans A1 - Reißel, Martin A1 - Steffen, Bernhard T1 - Tomographic diagnostics of current distributions in a fuel cell stack JF - International Journal of Energy Research N2 - A novel tomographic scheme for analysing the state of any single membrane electrode assembly (MEA) in a stack is suggested. Plates of very high conductivity placed between every fuel cell and slitted in an appropriate manner cause surface currents at well-defined locations of the stack. We show that knowing these surface currents, information about anomalies of the currents in a MEA can be obtained using the methods of tomography. The results are mathematically not unique. However, when assuming plausible defect structures, one can exclude improbable deficiencies by applying a special form of simulated annealing. We present numerical calculations of typical examples demonstrating that the essential defects of the MEA in any single cell of the stack can be detected and their extent can be determined. Y1 - 2010 U6 - https://doi.org/10.1002/er.1634 SN - 0363-907X VL - 34 IS - 3 SP - 284 EP - 292 PB - Wiley CY - London ER - TY - JOUR A1 - Heinrichs, U. A1 - Pietrzyk, Uwe A1 - Ziemons, Karl T1 - Design optimization of the PMT-ClearPET prototypes based on simulation studies with GEANT3 JF - IEEE Transactions on Nuclear Science N2 - Within the Crystal Clear Collaboration (CCC), four centers are developing second generation high performance small animal positron emission tomography (PET) scanners for different kinds of animals and medical applications. The first prototypes are photomultiplier tube (PMT)-based systems including depth of interaction (DOI) detection by using a phoswich layer of lutetium oxyorthosilicate (LSO) and lutetium yttrium aluminum perovskite (LuYAP). The aim of these simulation studies is to optimize sensitivity and spatial resolution of given designs, which vary in fields of view (FOVs) caused by different detector configurations (ring/octagon) and sizes. For this purpose the simulation tool GEANT3 (CERN, Geneva, Switzerland) was used. Y1 - 2003 SN - 0018-9499 VL - 50 IS - 5 SP - 1428 EP - 1432 ER - TY - JOUR A1 - Müller, Martin A1 - Hirschfeld, Julian A. A1 - Lambertz, Rita A1 - Schulze Lohoff, Andreas A1 - Lustfeld, Hans A1 - Pfeifer, Heinz A1 - Reißel, Martin T1 - Validation of a novel method for detecting and stabilizing malfunctioning areas in fuel cell stacks JF - Journal of power sources N2 - In this paper a setup for detecting malfunctioning areas of MEAs in fuel cell stacks is described. Malfunctioning areas generate electric cross currents inside bipolar plates. To exploit this we suggest bipolar plates consisting not of two but of three layers. The third one is a highly conducting layer and segmented such that the cross currents move along the segments to the surface of the stack where they can be measured by an inductive sensor. With this information a realistic model can be used to detect the malfunctioning area. Furthermore the third layer will prevent any current inhomogeneity of a malfunctioning cell to spread to neighbouring cells in the stack. In this work the results of measurements in a realistic cell setup will be compared with the results obtained in simulation studies with the same configuration. The basis for the comparison is the reliable characterisation of the electrical properties of the cell components and the implication of these results into the simulation model. The experimental studies will also show the limits in the maximum number of segments, which can be used for a reliable detection of cross currents. Y1 - 2014 U6 - https://doi.org/10.1016/j.jpowsour.2014.08.045 SN - 1873-2755 (E-Journal); 0378-7753 (Print) VL - 272 SP - 225 EP - 232 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Mang, Thomas A1 - Hodenius, Michael A. J. A1 - Schmitz-Rode, Thomas A1 - Baumann, Martin A1 - Ivanova, Gergana A1 - Wong, John Erik A1 - Haulena, Friedhelm A1 - Soenen, Stefaan J. H. A1 - de Cuyper, Marcel T1 - Absorption of 10-hydroxycamptothecin into the coat of magnetoliposomes / Hodenius, M. A. J. ; Schmitz-Rode, T. ; Baumann, M. ; Ivoanova, G. ; Wong, J. E. ; Mang, T. ; Haulena, F. ; Soenen, S. J. H. ; De Cuyper, M. JF - Colloids and Surfaces A: Physicochemical and Engineering Aspects. 343 (2009), H. 1-3 Y1 - 2009 SN - 0927-7757 N1 - Colloid and Surface Science for Nanotechnology SP - 20 EP - 23 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Reißel, Martin A1 - Lustfeld, Hans A1 - Hirschfeld, Julian A. A1 - Steffen, Bernhard T1 - Uniqueness of magnetotomography for fuel cells and fuel cell stacks / Lustfeld, H. ; Hirschfeld, J. ; Reißel, M ; Steffen, B. JF - Journal of Physics A: Mathematical and Theoretical. 42 (2009), H. 495205 Y1 - 2009 SN - 0022-3689 SP - 9 S. ER - TY - JOUR A1 - Reißel, Martin A1 - Lustfeld, Hans A1 - Steffen, Bernhard A1 - Schmidt, U. T1 - Reconstruction of Electric Currents in a Fuel Cell by Magnetic Field Measurements / Lustfeld, H. ; Reißel, M. ; Steffen, B. ; Schmidt, U. JF - Journal of fuel cell science and technology Y1 - 2009 SN - 1550-624X VL - Vol. 6 IS - Iss. 2 SP - 021012-1 EP - 021012-8 ER - TY - JOUR A1 - Reißel, Martin A1 - Hirschfeld, Julian A. A1 - Lustfeld, Hans A1 - Steffen, Bernhard T1 - Magnetotomography and Electric Currents in a Fuel Cell / Lustfeld, H. ; Reißel, M. ; Steffen, B. JF - Fuel Cells. 9 (2009), H. 4 Y1 - 2009 SN - 1615-6854 SP - 474 EP - 481 PB - Wiley-VCH CY - Weinheim ER -