TY - JOUR A1 - Grotendorst, Johannes A1 - Schoberth, S. M. A1 - Chapman, B. E. A1 - Kuchel, P. W. T1 - Ethanol Transport in Zymomonas mobilis Measured by Using in Vivo Nuclear Magnetic Resonance Spin Transfer / Schoberth, S. M. ; Chapman, B. E. ; Kuchel, P. W. ; Wittig, R. M. ; Grotendorst, Johannes ; Jansen, Paul ; Graaf, A. A. de JF - Journal of Bacteriology. 178 (1996), H. 6 Y1 - 1996 SN - 0021-9193 SP - 1756 EP - 1761 ER - TY - JOUR A1 - Grotendorst, Johannes A1 - Kless, A. A1 - Eitrich, T. T1 - Data Mining in F & E / Kless, A. ; Eitrich, T. ; Meyer, W. ; Grotendorst, J. JF - BioWorld: Magazin für Molekularbiologische und Biotechnologische Applikationen. 9 (2004), H. 2 Y1 - 2004 SN - 1424-8514 SP - 22 EP - 23 ER - TY - JOUR A1 - Grotendorst, Johannes A1 - Kless, A. A1 - Dickhaus, T. A1 - Meyer, W. T1 - Data Mining in der pharmazeutischen Forschung und Entwicklung / Kless, A. ; Dickhaus, T. ; Meyer, W. ; Grotendorst, J. JF - LITUS - Laboratory IT User Service. 1 (2004) Y1 - 2004 SP - 20 EP - 21 ER - TY - JOUR A1 - Grotendorst, Johannes A1 - Jansen, Paul A1 - Schoberth, Siegfried T1 - On Solving the McConnell Equations in Biochemistry / Grotendorst, Johannes ; Jansen, Paul ; Schoberth, Siegfried JF - MapleTech. 1 (1993) Y1 - 1993 SN - 1061-5733 N1 - zgl. Technical Report KFA-ZAM-IB-9314 ; The Maple Technical Newsletter SP - 56 EP - 62 ER - TY - JOUR A1 - Grotendorst, Johannes A1 - Eitrich, T. A1 - Kless, A. A1 - Druska, C. T1 - Classification of Highly Unbalanced CYP450 Data of Drugs Using Cost Sensitive Machine Learning Techniques / Eitrich, T. ; Kless, A. ; Druska, C. ; Meyer, W. ; Grotendorst J. JF - Journal of Chemical Information and Modeling. 47 (2007), H. 1 Y1 - 2007 SN - 1549-9596 SP - 92 EP - 103 ER - TY - JOUR A1 - Grotendorst, Johannes A1 - Dornseiffer, Jürgen T1 - Computer-aided Modelling and Simulation of the Thermodynamics of Steam Reforming / Grotendorst, Johannes ; Dornseiffer, Jürgen JF - Mathematics and Computers in Simulation. 51 (2000), H. 5 Y1 - 2000 SN - 0378-4754 N1 - Technical Report FZJ-ZAM-IB-9812, August 1998 SP - 451 EP - 471 ER - TY - JOUR A1 - Grotendorst, Johannes T1 - Supercomputer programmieren - ein besonderes Studienangebot in Jülich JF - Junge Wissenschaft. 27 (2012), H. 94 Y1 - 2012 SN - 0179-8529 SP - 12 EP - 14 PB - - ER - TY - JOUR A1 - Grotendorst, Johannes T1 - IAS Winter School: Hierarchical Methods for Dynamics in Complex Molecular Systems JF - Innovatives Supercomputing in Deutschland : inSiDE. 10 (2012), H. 1 Y1 - 2012 SP - 104 PB - - ER - TY - JOUR A1 - Grotendorst, Johannes T1 - On calculating the rate of linear convergence of non-linear transformed sequences JF - Proceeding SNC '11 Proceedings of the 2011 International Workshop on Symbolic-Numeric Computation Y1 - 2011 SN - 978-1-4503-0515-0 SP - 24 EP - 33 PB - ACM CY - New York, NY ER - TY - JOUR A1 - Grotendorst, Johannes T1 - Maple programs for converting series expansions to rational functions using the Levin transformation automatic generation of FORTRAN functions for numerical applications JF - Computer Physics Communications. 55 (1991), H. 3 Y1 - 1991 SN - 0010-4655 SP - 325 EP - 335 ER - TY - JOUR A1 - Grotendorst, Johannes T1 - Algorithms of mixed symbolic-numeric type for rational approximation JF - Artificial intelligence, expert systems and symbolic computing : selected and revised papers from the IMACS 13th World Congress [on Computation and Applied Mathematics], Dublin, Ireland, July 1991 / ed. by Elias N. Houstis ... Y1 - 1992 SN - 0-444-89703-8 N1 - zgl. Technical Report KFA-ZAM-IB-9205 ; World Congress on Computation and Applied Mathematics <13, 1991, Dublin> ; International Association for Mathematics and Computers in Simulation SP - 145 EP - 154 PB - North-Holland CY - Amsterdam ER - TY - JOUR A1 - Grotendorst, Johannes T1 - A Maple package for transforming series, sequences and functions JF - Computer Physics Communications. 67 (1991), H. 2 Y1 - 1991 SN - 0010-4655 SP - 325 EP - 342 ER - TY - JOUR A1 - Grotendorst, Johannes T1 - Approximating functions by means of symbolic computation and a general extrapolation method JF - Computer Physics Communications. 59 (1990), H. 2 Y1 - 1990 SN - 0010-4655 SP - 289 EP - 301 ER - TY - JOUR A1 - Grinsven, Bart van A1 - Vanden Bon, Natalie A1 - Grieten, Lars A1 - Murib, Mohammed Sharif A1 - Janssen, Stoffel Dominique A1 - Haenen, Ken A1 - Schneider, E. A1 - Ingebrandt, Sven A1 - Schöning, Michael Josef A1 - Vermeeren, Veronique A1 - Ameloot, Marcel A1 - Michiels, Luc A1 - Thoelen, Ronald A1 - De Ceuninck, Ward A. A1 - Wagner, Patrick T1 - Rapid assessment of the stability of DNA duplexes by impedimetric real-time monitoring of chemically induced denaturation JF - Lab on a Chip Y1 - 2011 SN - 1473-0197 VL - 11 IS - 9 SP - 1656 EP - 1663 PB - Royal Society of Chemistry (RSC) CY - Cambridge ER - TY - JOUR A1 - Grinsven, Bart van A1 - Bon, Natalie vanden A1 - Strauven, Hannelore A1 - Grieten, Lars A1 - Murib, Mohammed A1 - Jiménez Monroy, Kathia L. A1 - Janssens, Stoffel D. A1 - Haenen, Ken A1 - Schöning, Michael Josef A1 - Vermeeren, Veronique A1 - Ameloot, Marcel A1 - Michiels, Luc A1 - Thoelen, Ronald A1 - Ceuninck, Ward de A1 - Wagner, Patrick T1 - Heat-Transfer Resistance at Solid-Liquid Interfaces: A Tool for The Detection of Single Nucleotide Polymorphisms in DNA. JF - ACS Nano N2 - In this article, we report on the heat-transfer resistance at interfaces as a novel, denaturation-based method to detect single-nucleotide polymorphisms in DNA. We observed that a molecular brush of double-stranded DNA grafted onto synthetic diamond surfaces does not notably affect the heat-transfer resistance at the solid-to-liquid interface. In contrast to this, molecular brushes of single-stranded DNA cause, surprisingly, a substantially higher heat-transfer resistance and behave like a thermally insulating layer. This effect can be utilized to identify ds-DNA melting temperatures via the switching from low- to high heat-transfer resistance. The melting temperatures identified with this method for different DNA duplexes (29 base pairs without and with built-in mutations) correlate nicely with data calculated by modeling. The method is fast, label-free (without the need for fluorescent or radioactive markers), allows for repetitive measurements, and can also be extended toward array formats. Reference measurements by confocal fluorescence microscopy and impedance spectroscopy confirm that the switching of heat-transfer resistance upon denaturation is indeed related to the thermal on-chip denaturation of DNA. Y1 - 2012 U6 - https://doi.org/10.1021/nn300147e SN - 1936-086X VL - 6 IS - 3 SP - 2712 EP - 2721 PB - ACS Publications CY - Washington, DC ER - TY - JOUR A1 - Grießmeier, M. A1 - Sonnenberg, F. A1 - Weckesser, M. A1 - Ziemons, Karl A1 - Langen, K.-J. A1 - Müller-Gärtner, H. W. T1 - Improvement of SPECT quantification in small brain structures by using experiment based recovery-coefficient corrections JF - European Journal of Nuclear Medicine Y1 - 1996 SN - 1619-7089 N1 - Abstracts ; PSu827 VL - 23 IS - 9 SP - 1238 EP - 1238 ER - TY - JOUR A1 - Grieger, Niklas A1 - Schwabedal, Justus T. C. A1 - Wendel, Stefanie A1 - Ritze, Yvonne A1 - Bialonski, Stephan T1 - Automated scoring of pre-REM sleep in mice with deep learning JF - Scientific Reports N2 - Reliable automation of the labor-intensive manual task of scoring animal sleep can facilitate the analysis of long-term sleep studies. In recent years, deep-learning-based systems, which learn optimal features from the data, increased scoring accuracies for the classical sleep stages of Wake, REM, and Non-REM. Meanwhile, it has been recognized that the statistics of transitional stages such as pre-REM, found between Non-REM and REM, may hold additional insight into the physiology of sleep and are now under vivid investigation. We propose a classification system based on a simple neural network architecture that scores the classical stages as well as pre-REM sleep in mice. When restricted to the classical stages, the optimized network showed state-of-the-art classification performance with an out-of-sample F1 score of 0.95 in male C57BL/6J mice. When unrestricted, the network showed lower F1 scores on pre-REM (0.5) compared to the classical stages. The result is comparable to previous attempts to score transitional stages in other species such as transition sleep in rats or N1 sleep in humans. Nevertheless, we observed that the sequence of predictions including pre-REM typically transitioned from Non-REM to REM reflecting sleep dynamics observed by human scorers. Our findings provide further evidence for the difficulty of scoring transitional sleep stages, likely because such stages of sleep are under-represented in typical data sets or show large inter-scorer variability. We further provide our source code and an online platform to run predictions with our trained network. Y1 - 2021 U6 - https://doi.org/10.1038/s41598-021-91286-0 SN - 2045-2322 N1 - Corresponding author: Stephan Bialonski VL - 11 IS - Art. 12245 PB - Springer Nature CY - London ER - TY - JOUR A1 - Grajewski, Matthias A1 - Köster, Michael A1 - Turek, Stefan T1 - Mathematical and Numerical Analysis of a Robust and Efficient Grid Deformation Method in the Finite Element Context JF - SIAM Journal on Scientific Computing Y1 - 2009 U6 - https://doi.org/10.1137/050639387 VL - 31 IS - 2 SP - 1539 EP - 1557 PB - Society for Industrial and Applied Mathematics CY - Philadelphia, Pa. ER - TY - JOUR A1 - Grajewski, Matthias A1 - Köster, Michael A1 - Turek, Stefam T1 - Numerical analysis and implementational aspects of a new multilevel grid deformation method JF - Applied Numerical Mathematics N2 - Recently, we introduced and mathematically analysed a new method for grid deformation (Grajewski et al., 2009) [15] we call basic deformation method (BDM) here. It generalises the method proposed by Liao et al. (Bochev et al., 1996; Cai et al., 2004; Liao and Anderson, 1992) [4], [6], [20]. In this article, we employ the BDM as core of a new multilevel deformation method (MDM) which leads to vast improvements regarding robustness, accuracy and speed. We achieve this by splitting up the deformation process in a sequence of easier subproblems and by exploiting grid hierarchy. Being of optimal asymptotic complexity, we experience speed-ups up to a factor of 15 in our test cases compared to the BDM. This gives our MDM the potential for tackling large grids and time-dependent problems, where possibly the grid must be dynamically deformed once per time step according to the user's needs. Moreover, we elaborate on implementational aspects, in particular efficient grid searching, which is a key ingredient of the BDM. Y1 - 2010 U6 - https://doi.org/10.1016/j.apnum.2010.03.017 SN - 0168-9274 VL - 60 IS - 8 SP - 767 EP - 781 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Grajewski, Matthias A1 - Kleefeld, Andreas T1 - Detecting and approximating decision boundaries in low-dimensional spaces JF - Numerical Algorithms N2 - A method for detecting and approximating fault lines or surfaces, respectively, or decision curves in two and three dimensions with guaranteed accuracy is presented. Reformulated as a classification problem, our method starts from a set of scattered points along with the corresponding classification algorithm to construct a representation of a decision curve by points with prescribed maximal distance to the true decision curve. Hereby, our algorithm ensures that the representing point set covers the decision curve in its entire extent and features local refinement based on the geometric properties of the decision curve. We demonstrate applications of our method to problems related to the detection of faults, to multi-criteria decision aid and, in combination with Kirsch’s factorization method, to solving an inverse acoustic scattering problem. In all applications we considered in this work, our method requires significantly less pointwise classifications than previously employed algorithms. KW - MCDA KW - Inverse scattering problem KW - Fault approximation KW - Fault detection Y1 - 2023 SN - 1572-9265 N1 - Corresponding author: Matthias Grajewski VL - 93 IS - 4 PB - Springer Science+Business Media CY - Dordrecht ER -