TY - JOUR A1 - Götschel, Sebastian A1 - Schiela, Anton A1 - Weiser, Martin T1 - Kaskade 7 - a Flexible Finite Element Toolbox JF - Computers and Mathematics with Applications N2 - Kaskade 7 is a finite element toolbox for the solution of stationary or transient systems of partial differential equations, aimed at supporting application-oriented research in numerical analysis and scientific computing. The library is written in C++ and is based on the \textsc{Dune} interface. The code is independent of spatial dimension and works with different grid managers. An important feature is the mix-and-match approach to discretizing systems of PDEs with different ansatz and test spaces for all variables. We describe the mathematical concepts behind the library as well as its structure, illustrating its use at several examples on the way. Y1 - 2021 U6 - https://doi.org/10.1016/j.camwa.2020.02.011 VL - 81 SP - 444 EP - 458 ER - TY - JOUR A1 - Jäger, Klaus A1 - Tillmann, Peter A1 - Becker, Christiane T1 - Detailed illumination model for bifacial solar cells JF - Opt. Express Y1 - 2020 U6 - https://doi.org/10.1364/OE.383570 VL - 28 SP - 4751 ER - TY - JOUR A1 - Feis, Joshua A1 - Beutel, Dominik A1 - Köpfler, Julian A1 - Santiago, Xavier Garcia A1 - Rockstuhl, Carsten A1 - Wegener, Martin A1 - Fernandez-Corbaton, Ivan T1 - Helicity-Preserving Optical Cavity Modes for Enhanced Sensing of Chiral Molecules JF - Phys. Rev. Lett. Y1 - 2020 U6 - https://doi.org/10.1103/PhysRevLett.124.033201 VL - 124 SP - 033201 ER - TY - JOUR A1 - Werdehausen, Daniel A1 - Burger, Sven A1 - Staude, Isabelle A1 - Pertsch, Thomas A1 - Decker, Manuel T1 - Flat optics in high numerical aperture broadband imaging systems JF - J. Opt. Y1 - 2020 U6 - https://doi.org/10.1088/2040-8986/ab8ea2 VL - 22 SP - 065607 ER - TY - JOUR A1 - Farchmin, Nando A1 - Hammerschmidt, Martin A1 - Schneider, Philipp-Immanuel A1 - Wurm, Matthias A1 - Bodermann, Bernd A1 - Bär, Markus A1 - Heidenreich, Sebastian T1 - Efficient Bayesian inversion for shape reconstruction of lithography masks JF - J. Micro/Nanolith. MEMS MOEMS Y1 - 2020 U6 - https://doi.org/10.1117/1.JMM.19.2.024001 VL - 19 SP - 024001 ER - TY - JOUR A1 - Binkowski, Felix A1 - Betz, Fridtjof A1 - Colom, Rémi A1 - Hammerschmidt, Martin A1 - Zschiedrich, Lin A1 - Burger, Sven T1 - Quasinormal mode expansion of optical far-field quantities JF - Phys. Rev. B Y1 - 2020 U6 - https://doi.org/10.1103/PhysRevB.102.035432 VL - 102 SP - 035432 ER - TY - JOUR A1 - Musiał, Anna A1 - Żołnacz, Kinga A1 - Srocka, Nicole A1 - Kravets, Oleh A1 - Große, Jan A1 - Olszewski, Jacek A1 - Poturaj, Krzysztof A1 - Wojcik, Grzegorz A1 - Mergo, Paweł A1 - Kamil, Dybka A1 - Dyrkacz, Mariusz A1 - Dlubek, Michal A1 - Lauritsen, Kristian A1 - Bülter, Andreas A1 - Schneider, Philipp-Immanuel A1 - Zschiedrich, Lin A1 - Burger, Sven A1 - Rodt, Sven A1 - Urbanczyk, Wacław A1 - Sek, Grzegorz A1 - Reitzenstein, Stephan T1 - Plug&play fibre-coupled 73 kHz single-photon source operating in the telecom O-band JF - Adv. Quantum Technol. Y1 - 2020 U6 - https://doi.org/10.1002/qute.202000018 VL - 3 SP - 2000018 ER - TY - JOUR A1 - Colom, Rémi A1 - Stout, Brian A1 - Bonod, Nicolas T1 - Modal Expansion of the Impulse Response Function for Predicting the Time Dynamics of Open Optical Cavities JF - arXiv Y1 - 2020 ER - TY - BOOK A1 - Reuter, Bernhard T1 - Generalisierte Markov-Modellierung N2 - Markov State Models (MSM) sind der Goldstandard zur Modellierung biomolekularer Dynamik, da sie die Identifizierung und Analyse metastabiler Zustände ermöglichen. Die robuste Perron-Cluster-Cluster-Analyse (PCCA+) ist ein verbreiteter Spectral-Clustering-Algorithmus, der für das Clustering hochdimensionaler MSM verwendet wird. Da die PCCA+ auf reversible Prozesse beschränkt ist, wird sie zur Generalisierten PCCA+ (G-PCCA) verallgemeinert, die geeignet ist, nichtreversible Prozesse aufzuklären. Bernhard Reuter untersucht hier mittels G-PCCA die nichtthermischen Auswirkungen von Mikrowellen auf die Proteindynamik. Dazu führt er molekulardynamische Nichtgleichgewichtssimulationen des Amyloid-β-(1–40)-Peptids durch und modelliert diese. Y1 - 2020 SN - 978-3-658-29711-4 U6 - https://doi.org/10.1007/978-3-658-29712-1 PB - Springer Spektrum, Wiesbaden ER - TY - THES A1 - Wulkow, Hanna T1 - Regularization of Elliptic Partial Differential Equations using Neural Networks N2 - This thesis presents a method for interpolating data using a neural network. The data is sparse and perturbed and is used as training data for a small neural network. For severely perturbed data, the network does not manage to find a smooth interpolation. But as the data resembles the solution to the one-dimensional and time-independent heat equation, the weak form of this PDE and subsequently its functional can be written down. If the functional is minimized, a solution to the weak form of the heat equation is found. The functional is now added to the traditional loss function of a neural network, the mean squared error between the network prediction and the given data, in order to smooth out fluctuations and interpolate between distanced grid points. This way, the network minimizes both the mean squared error and the functional, resulting in a smoother curve that can be used to predict u(x) for any grid point x. KW - elliptic partial differential equations KW - neural networks Y1 - 2020 ER - TY - GEN A1 - Bittracher, Andreas A1 - Schütte, Christof ED - Junge, Oliver ED - Schütze, O. ED - Froyland, Gary ED - Ober-Blobaum, S. ED - Padberg-Gehle, E. T1 - A weak characterization of slow variables in stochastic dynamical systems T2 - Advances in Dynamics, Optimization and Computation. Series: Studies in Systems, Decision and Control. A volume dedicated to Michael Dellnitz on the occasion of his 60th birthday Y1 - 2020 SN - 978-3-030-51264-4 U6 - https://doi.org/10.1007/978-3-030-51264-4_6 VL - 304 SP - 132 EP - 150 PB - Springer International ER - TY - GEN A1 - Mollenhauer, Mattes A1 - Schuster, Ingmar A1 - Klus, Stefan A1 - Schütte, Christof ED - Junge, Oliver ED - Schütze, O. ED - Froyland, Gary ED - Ober-Blobaum, S. ED - Padberg-Gehle, K. T1 - Singular Value Decomposition of Operators on Reproducing Kernel Hilbert Spaces T2 - Advances om Dynamics, Optimization and Computation. Series: Studies in Systems, Decision and Control. A volume dedicated to Michael Dellnitz on his 60th birthday Y1 - 2020 SN - 978-3-030-51264-4 U6 - https://doi.org/10.1007/978-3-030-51264-4_5 VL - 304 SP - 109 EP - 131 PB - Springer International ER - TY - CHAP A1 - Rodt, Sven A1 - Schneider, Philipp-Immanuel A1 - Zschiedrich, Lin A1 - Heindel, Tobias A1 - Bounouar, Samir A1 - Kantner, Markus A1 - Koprucki, Thomas A1 - Bandelow, Uwe A1 - Burger, Sven A1 - Reitzenstein, Stephan ED - Kneissl, Michael ED - Knorr, Andreas ED - Reitzenstein, Stephan ED - Hoffmann, Axel T1 - Deterministic Quantum Devices for Optical Quantum Communication T2 - Semiconductor Nanophotonics Y1 - 2020 U6 - https://doi.org/10.1007/978-3-030-35656-9_8 VL - 194 SP - 285 EP - 359 PB - Springer CY - Cham ER - TY - JOUR A1 - Gorgulla, Christoph A1 - Boeszoermnyi, Andras A1 - Wang, Zi-Fu A1 - Fischer, Patrick D. A1 - Coote, Paul A1 - Das, Krishna M. Padmanabha A1 - Malets, Yehor S. A1 - Radchenko, Dmytro S. A1 - Moroz, Yurii A1 - Scott, David A. A1 - Fackeldey, Konstantin A1 - Hoffmann, Moritz A1 - Iavniuk, Iryna A1 - Wagner, Gerhard A1 - Arthanari, Haribabu T1 - An open-source drug discovery platform enables ultra-large virtual screens JF - Nature N2 - On average, an approved drug today costs $2-3 billion and takes over ten years to develop1. In part, this is due to expensive and time-consuming wet-lab experiments, poor initial hit compounds, and the high attrition rates in the (pre-)clinical phases. Structure-based virtual screening (SBVS) has the potential to mitigate these problems. With SBVS, the quality of the hits improves with the number of compounds screened2. However, despite the fact that large compound databases exist, the ability to carry out large-scale SBVSs on computer clusters in an accessible, efficient, and flexible manner has remained elusive. Here we designed VirtualFlow, a highly automated and versatile open-source platform with perfect scaling behaviour that is able to prepare and efficiently screen ultra-large ligand libraries of compounds. VirtualFlow is able to use a variety of the most powerful docking programs. Using VirtualFlow, we have prepared the largest and freely available ready-to-dock ligand library available, with over 1.4 billion commercially available molecules. To demonstrate the power of VirtualFlow, we screened over 1 billion compounds and discovered a small molecule inhibitor (iKeap1) that engages KEAP1 with nanomolar affinity (Kd = 114 nM) and disrupts the interaction between KEAP1 and the transcription factor NRF2. We also identified a set of structurally diverse molecules that bind to KEAP1 with submicromolar affinity. This illustrates the potential of VirtualFlow to access vast regions of the chemical space and identify binders with high affinity for target proteins. Y1 - 2020 U6 - https://doi.org/https://doi.org/10.1038/s41586-020-2117-z VL - 580 SP - 663 EP - 668 PB - Springer Nature ER - TY - JOUR A1 - Helfmann, Luzie A1 - Ribera Borrell, Enric A1 - Schütte, Christof A1 - Koltai, Peter T1 - Extending Transition Path Theory: Periodically Driven and Finite-Time Dynamics JF - Journal of Nonlinear Science Y1 - 2020 U6 - https://doi.org/https://doi.org/10.1007/s00332-020-09652-7 VL - 30 SP - 3321 EP - 3366 ER - TY - JOUR A1 - Niemann, Jan-Hendrik A1 - Winkelmann, Stefanie A1 - Wolf, Sarah A1 - Schütte, Christof T1 - Agent-based modeling: Population limits and large timescales JF - Chaos: An Interdisciplinary Journal of Nonlinear Science N2 - Modeling, simulation and analysis of interacting agent systems is a broad field of research, with existing approaches reaching from informal descriptions of interaction dynamics to more formal, mathematical models. In this paper, we study agent-based models (ABMs) given as continuous-time stochastic processes and their pathwise approximation by ordinary and stochastic differential equations (ODEs and SDEs, respectively) for medium to large populations. By means of an appropriately adapted transfer operator approach we study the behavior of the ABM process on long time scales. We show that, under certain conditions, the transfer operator approach allows to bridge the gap between the pathwise results for large populations on finite timescales, i.e., the SDE limit model, and approaches built to study dynamical behavior on long time scales like large deviation theory. The latter provides a rigorous analysis of rare events including the associated asymptotic rates on timescales that scale exponentially with the population size. We demonstrate that it is possible to reveal metastable structures and timescales of rare events of the ABM process by finite-length trajectories of the SDE process for large enough populations. This approach has the potential to drastically reduce computational effort for the analysis of ABMs. Y1 - 2021 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-77309 SN - 1438-0064 VL - 31 IS - 3 ER - TY - THES A1 - Baumann, Felix T1 - Impact of Contact Surfaces on the Death Estimation N2 - The determination of time of death is one of the central tasks in forensic medicine. A standard method of time of death estimation elies on matching temperature measurements of the corpse with a post-mortem cooling model. In addition to widely used empirical post-mortem models, modelling based on a precise mathematical simulation of the cooling process have been gaining popularity. The simulation based cooling models and the resulting time of death estimates dependon a large variety of parameters. These include hermal properties for different body tissue types, environmental conditions such as temperature and air flow, and the presence of clothing and coverings. In this thesis we focus on a specific arameter - the contact between corpse and underground - and investigate its influence on the time of death estimation. Resulting we aim to answer the question whether it is necessary to consider contact mechanics in the underlying mathematical cooling model. KW - time of death estimation KW - contact mechanics KW - heat equation KW - inverse problems Y1 - 2020 ER - TY - JOUR A1 - Temp, Julia A1 - Labuz, Dominika A1 - Negrete, Roger A1 - Sunkara, Vikram A1 - Machelska, Halina T1 - Pain and knee damage in male and female mice in the medial meniscal transection-induced osteoarthritis JF - Osteoarthritis and Cartilage Y1 - 2019 U6 - https://doi.org/10.1016/j.joca.2019.11.003 ER - TY - THES A1 - Semler, Phillip T1 - Mixed finite elements in cloth simulation N2 - This master thesis investigates the use and behaviour of a mixed finite element formulation for the simulation of garments. The garment is modelled as an isotropic shell and is related to its mid-surface by energetic degeneration. Based on this, an energy functional is constructed, which contains the deformation and the mid-surface vector as degree of freedom. It is then shown why this problem does not correspond to a saddle point problem, but to a non-convex energy minimization. The implementation of the energy minimization takes place with the ZIB-internal FE framework Kaskade7.4, whereby a geometric linear and different geometric non-linear problems are examined, whereby for a selected, non-linear example a comparison is made with an existing implementation on basis of Morley elements. The further evaluations include the analysis of the quantitative and qualitative results, the used solution method, the behaviour of the system energy as well as the used CPU time. KW - cloth simulation KW - shell elements KW - mixed finite elements Y1 - 2020 ER - TY - CHAP A1 - Krause, Rolf A1 - Weiser, Martin T1 - Multilevel augmented Lagrangian solvers for overconstrained contact formulations T2 - ESAIM: ProcS N2 - Multigrid methods for two-body contact problems are mostly based on special mortar discretizations, nonlinear Gauss-Seidel solvers, and solution-adapted coarse grid spaces. Their high computational efficiency comes at the cost of a complex implementation and a nonsymmetric master-slave discretization of the nonpenetration condition. Here we investigate an alternative symmetric and overconstrained segment-to-segment contact formulation that allows for a simple implementation based on standard multigrid and a symmetric treatment of contact boundaries, but leads to nonunique multipliers. For the solution of the arising quadratic programs, we propose augmented Lagrangian multigrid with overlapping block Gauss-Seidel smoothers. Approximation and convergence properties are studied numerically at standard test problems. Y1 - 2021 U6 - https://doi.org/10.1051/proc/202171175 VL - 71 SP - 175 EP - 184 ER - TY - GEN A1 - Musiał, Anna A1 - Żołnacz, Kinga A1 - Srocka, Nicole A1 - Kravets, Oleh A1 - Große, Jan A1 - Olszewski, Jacek A1 - Poturaj, Krzysztof A1 - Wojcik, Grzegorz A1 - Mergo, Paweł A1 - Dybka, Kamil A1 - Dyrkacz, Mariusz A1 - Dlubek, Michal A1 - Lauritsen, Kristian A1 - Bülter, Andreas A1 - Schneider, Philipp-Immanuel A1 - Zschiedrich, Lin A1 - Burger, Sven A1 - Rodt, Sven A1 - Urbanczyk, Wacław A1 - Sek, Grzegorz A1 - Reitzenstein, Stephan T1 - Front Cover: Plug&Play Fiber‐Coupled 73 kHz Single‐Photon Source Operating in the Telecom O‐Band (Adv. Quantum Technol. 6/2020) T2 - Adv. Quantum Technol. Y1 - 2020 U6 - https://doi.org/10.1002/qute.202070061 VL - 3 SP - 2070061 ER - TY - JOUR A1 - Martens, Kevin A1 - Binkowski, Felix A1 - Nguyen, Linh A1 - Hu, Li A1 - Govorov, Alexander O. A1 - Burger, Sven A1 - Liedl, Tim T1 - Long- and Short-Ranged Chiral Interactions in DNA Assembled Plasmonic Chains JF - Nat. Commun. Y1 - 2021 U6 - https://doi.org/10.1038/s41467-021-22289-8 VL - 12 SP - 2025 ER - TY - JOUR A1 - Gorgulla, Christoph A1 - Fackeldey, Konstantin A1 - Wagner, Gerhard A1 - Arthanari, Haribabu T1 - Accounting of Receptor Flexibility in Ultra-Large Virtual Screens with VirtualFlow Using a Grey Wolf Optimization Method JF - Supercomputing Frontiers and Innovations N2 - Structure-based virtual screening approaches have the ability to dramatically reduce the time and costs associated to the discovery of new drug candidates. Studies have shown that the true hit rate of virtual screenings improves with the scale of the screened ligand libraries. Therefore, we have recently developed an open source drug discovery platform (VirtualFlow), which is able to routinely carry out ultra-large virtual screenings. One of the primary challenges of molecular docking is the circumstance when the protein is highly dynamic or when the structure of the protein cannot be captured by a static pose. To accommodate protein dynamics, we report the extension of VirtualFlow to allow the docking of ligands using a grey wolf optimization algorithm using the docking program GWOVina, which substantially improves the quality and efficiency of flexible receptor docking compared to AutoDock Vina. We demonstrate the linear scaling behavior of VirtualFlow utilizing GWOVina up to 128 000 CPUs. The newly supported docking method will be valuable for drug discovery projects in which protein dynamics and flexibility play a significant role. Y1 - 2020 U6 - https://doi.org/10.14529/jsfi200301 VL - 7 IS - 3 SP - 4 EP - 12 ER - TY - JOUR A1 - Kostre, Margarita A1 - Schütte, Christof A1 - Noé, Frank A1 - del Razo Sarmina, Mauricio T1 - Coupling Particle-Based Reaction-Diffusion Simulations with Reservoirs Mediated by Reaction-Diffusion PDEs JF - Multiscale Modeling & Simulation N2 - Open biochemical systems of interacting molecules are ubiquitous in life-related processes. However, established computational methodologies, like molecular dynamics, are still mostly constrained to closed systems and timescales too small to be relevant for life processes. Alternatively, particle-based reaction-diffusion models are currently the most accurate and computationally feasible approach at these scales. Their efficiency lies in modeling entire molecules as particles that can diffuse and interact with each other. In this work, we develop modeling and numerical schemes for particle-based reaction-diffusion in an open setting, where the reservoirs are mediated by reaction-diffusion PDEs. We derive two important theoretical results. The first one is the mean-field for open systems of diffusing particles; the second one is the mean-field for a particle-based reaction-diffusion system with second-order reactions. We employ these two results to develop a numerical scheme that consistently couples particle-based reaction-diffusion processes with reaction-diffusion PDEs. This allows modeling open biochemical systems in contact with reservoirs that are time-dependent and spatially inhomogeneous, as in many relevant real-world applications. Y1 - 2021 U6 - https://doi.org/10.1137/20M1352739 VL - 19 IS - 4 SP - 1659 EP - 1683 PB - Society for Industrial and Applied Mathematics ER - TY - GEN A1 - Bittracher, Andreas A1 - Schütte, Christof T1 - A probabilistic algorithm for aggregating vastly undersampled large Markov chains N2 - Model reduction of large Markov chains is an essential step in a wide array of techniques for understanding complex systems and for efficiently learning structures from high-dimensional data. We present a novel aggregation algorithm for compressing such chains that exploits a specific low-rank structure in the transition matrix which, e.g., is present in metastable systems, among others. It enables the recovery of the aggregates from a vastly undersampled transition matrix which in practical applications may gain a speedup of several orders of mag- nitude over methods that require the full transition matrix. Moreover, we show that the new technique is robust under perturbation of the transition matrix. The practical applicability of the new method is demonstrated by identifying a reduced model for the large-scale traffic flow patterns from real-world taxi trip data. T3 - ZIB-Report - 20-21 Y1 - 2020 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-78688 UR - https://opus4.kobv.de/opus4-zib/frontdoor/index/index/docId/7587 SN - 1438-0064 ER - TY - JOUR A1 - Pakhomov, Anton A1 - Löchner, Franz A1 - Zschiedrich, Lin A1 - Saravi, Sina A1 - Hammerschmidt, Martin A1 - Burger, Sven A1 - Pertsch, Thomas A1 - Setzpfand, Frank T1 - Far-field polarization signatures of surface optical nonlinearity in noncentrosymmetric semiconductors JF - Sci. Rep. Y1 - 2020 U6 - https://doi.org/10.1038/s41598-020-67186-0 VL - 10 SP - 10545 ER - TY - JOUR A1 - Werdehausen, Daniel A1 - Santiago, Xavier Garcia A1 - Burger, Sven A1 - Staude, Isabelle A1 - Pertsch, Thomas A1 - Rockstuhl, Carsten A1 - Decker, Manuel T1 - Modeling Optical Materials at the Single Scatterer Level: The Transition from Homogeneous to Heterogeneous Materials JF - Adv. Theory Simul. Y1 - 2020 U6 - https://doi.org/10.1002/adts.202000192 VL - 3 SP - 2000192 ER - TY - JOUR A1 - Boltz, Horst-Holger A1 - Sirbu, Alexei A1 - Stelzer, Nina A1 - Lohse, Martin J. A1 - Schütte, Christof A1 - Annibale, Paolo T1 - Quantitative spectroscopy of single molecule interaction times JF - Optic Letters N2 - Single molecule fluorescence tracking provides information at nanometer-scale and millisecond-temporal resolution about the dynamics and interaction of individual molecules in a biological environment. While the dynamic behavior of isolated molecules can be characterized well, the quantitative insight is more limited when interactions between two indistinguishable molecules occur. We address this aspect by developing a theoretical foundation for a spectroscopy of interaction times, i.e., the inference of interaction from imaging data. A non-trivial crossover between a power law to an exponential behavior of the distribution of the interaction times is highlighted, together with the dependence of the exponential term upon the microscopic reaction affinity. Our approach is validated with simulated and experimental datasets. Y1 - 2021 U6 - https://doi.org/10.1364/OL.413030 VL - 46 IS - 7 SP - 1538 EP - 1541 ER - TY - JOUR A1 - Villatoro, José A1 - Zühlke, Martin A1 - Riebe, Daniel A1 - Beitz, Toralf A1 - Weber, Marcus A1 - Löhmannsröben, Hans-Gerd T1 - Sub-ambient pressure IR-MALDI ion mobility spectrometer for the determination of low and high field mobilities JF - Analytical and Bioanalytical Chemistry N2 - A new ion mobility (IM) spectrometer, enabling mobility measurements in the pressure range between 5 and 500 mbar and in the reduced field strength range E/N of 5–90 Td, was developed and characterized. Reduced mobility (K0) values were studied under low E/N (constant value) as well as high E/N (deviation from low field K0) for a series of molecular ions in nitrogen. Infrared matrix-assisted laser desorption ionization (IR-MALDI) was used in two configurations: a source working at atmospheric pressure (AP) and, for the first time, an IR-MALDI source working with a liquid (aqueous) matrix at sub-ambient/reduced pressure (RP). The influence of RP on IR-MALDI was examined and new insights into the dispersion process were gained. This enabled the optimization of the IM spectrometer for best analytical performance. While ion desolvation is less efficient at RP, the transport of ions is more efficient, leading to intensity enhancement and an increased number of oligomer ions. When deciding between AP and RP IR-MALDI, a trade-off between intensity and resolving power has to be considered. Here, the low field mobility of peptide ions was first measured and compared with reference values from ESI-IM spectrometry (at AP) as well as collision cross sections obtained from molecular dynamics simulations. The second application was the determination of the reduced mobility of various substituted ammonium ions as a function of E/N in nitrogen. The mobility is constant up to a threshold at high E/N. Beyond this threshold, mobility increases were observed. This behavior can be explained by the loss of hydrated water molecules. Y1 - 2020 U6 - https://doi.org/10.1007/s00216-020-02735-0 VL - 412 SP - 5247 EP - 5260 ER - TY - JOUR A1 - Weber, Marcus A1 - Weitere Autoren, ED - Reichardt, Christine T1 - DIN SPEC 2343: Übertragung von sprachbasierten Daten zwischen Künstlichen Intelligenzen - Festlegung von Parametern und Formaten JF - Beuth Verlag N2 - Dieses Dokument legt Parameter und Formate für die Übertragung sprachbasierter Daten zwischen verschiedenen KI-Ökosystemen fest. Y1 - 2020 ER - TY - JOUR A1 - Rabben, Robert Julian A1 - Ray, Sourav A1 - Weber, Marcus T1 - ISOKANN: Invariant subspaces of Koopman operators learned by a neural network JF - The Journal of Chemical Physics N2 - The problem of determining the rate of rare events in dynamical systems is quite well-known but still difficult to solve. Recent attempts to overcome this problem exploit the fact that dynamic systems can be represented by a linear operator, such as the Koopman operator. Mathematically, the rare event problem comes down to the difficulty in finding invariant subspaces of these Koopman operators K. In this article, we describe a method to learn basis functions of invariant subspaces using an artificial neural Network. Y1 - 2020 U6 - https://doi.org/10.1063/5.0015132 VL - 153 IS - 11 SP - 114109 ER - TY - GEN A1 - Sunkara, Vikram A1 - Raharinirina, N. Alexia A1 - Peppert, Felix A1 - von Kleist, Max A1 - Schütte, Christof T1 - Inferring Gene Regulatory Networks from Single Cell RNA-seq Temporal Snapshot Data Requires Higher Order Moments N2 - Due to the increase in accessibility and robustness of sequencing technology, single cell RNA-seq (scRNA-seq) data has become abundant. The technology has made significant contributions to discovering novel phenotypes and heterogeneities of cells. Recently, there has been a push for using single-- or multiple scRNA-seq snapshots to infer the underlying gene regulatory networks (GRNs) steering the cells' biological functions. To date, this aspiration remains unrealised. In this paper, we took a bottom-up approach and curated a stochastic two gene interaction model capturing the dynamics of a complete system of genes, mRNAs, and proteins. In the model, the regulation was placed upstream from the mRNA on the gene level. We then inferred the underlying regulatory interactions from only the observation of the mRNA population through~time. We could detect signatures of the regulation by combining information of the mean, covariance, and the skewness of the mRNA counts through time. We also saw that reordering the observations using pseudo-time did not conserve the covariance and skewness of the true time course. The underlying GRN could be captured consistently when we fitted the moments up to degree three; however, this required a computationally expensive non-linear least squares minimisation solver. There are still major numerical challenges to overcome for inference of GRNs from scRNA-seq data. These challenges entail finding informative summary statistics of the data which capture the critical regulatory information. Furthermore, the statistics have to evolve linearly or piece-wise linearly through time to achieve computational feasibility and scalability. T3 - ZIB-Report - 20-25 Y1 - 2020 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-79664 SN - 1438-0064 ER - TY - JOUR A1 - Klebanov, Ilja A1 - Sprungk, Björn A1 - Sullivan, T. J. T1 - The linear conditional expectation in Hilbert space JF - Bernoulli Y1 - 2021 U6 - https://doi.org/10.3150/20-BEJ1308 VL - 27 IS - 4 SP - 2299 EP - 2299 ER - TY - JOUR A1 - Miron, Philippe A1 - Beron-Vera, Francisco A1 - Helfmann, Luzie A1 - Koltai, Péter T1 - Transition paths of marine debris and the stability of the garbage patches JF - Chaos: An Interdisciplinary Journal of Nonlinear Science N2 - We used transition path theory (TPT) to infer "reactive" pathways of floating marine debris trajectories. The TPT analysis was applied on a pollution-aware time-homogeneous Markov chain model constructed from trajectories produced by satellite-tracked undrogued buoys from the NOAA Global Drifter Program. The latter involved coping with the openness of the system in physical space, which further required an adaptation of the standard TPT setting. Directly connecting pollution sources along coastlines with garbage patches of varied strengths, the unveiled reactive pollution routes represent alternative targets for ocean cleanup efforts. Among our specific findings we highlight: constraining a highly probable pollution source for the Great Pacific Garbage Patch; characterizing the weakness of the Indian Ocean gyre as a trap for plastic waste; and unveiling a tendency of the subtropical gyres to export garbage toward the coastlines rather than to other gyres in the event of anomalously intense winds. Y1 - 2021 U6 - https://doi.org/https://doi.org/10.1063/5.0030535 VL - 31 IS - 3 ER - TY - JOUR A1 - Mrowiński, Paweł A1 - Schnauber, Peter A1 - Kaganskiy, Arsenty A1 - Schall, Johannes A1 - Burger, Sven A1 - Rodt, Sven A1 - Reitzenstein, Stephan T1 - Directional single-photon emission from deterministic quantum dot waveguide structures JF - Phys. Status Solidi RRL Y1 - 2020 U6 - https://doi.org/10.1002/pssr.202000115 VL - 14 SP - 2000115 ER - TY - GEN A1 - Ray, Sourav A1 - Sunkara, Vikram A1 - Schütte, Christof A1 - Weber, Marcus T1 - How to calculate pH-dependent binding rates for receptor-ligand systems based on thermodynamic simulations with different binding motifs N2 - Molecular simulations of ligand-receptor interactions are a computational challenge, especially when their association- (``on''-rate) and dissociation- (``off''-rate) mechanisms are working on vastly differing timescales. In addition, the timescale of the simulations themselves is, in practice, orders of magnitudes smaller than that of the mechanisms; which further adds to the complexity of observing these mechanisms, and of drawing meaningful and significant biological insights from the simulation. One way of tackling this multiscale problem is to compute the free-energy landscapes, where molecular dynamics (MD) trajectories are used to only produce certain statistical ensembles. The approach allows for deriving the transition rates between energy states as a function of the height of the activation-energy barriers. In this article, we derive the association rates of the opioids fentanyl and N-(3-fluoro-1-phenethylpiperidin-4-yl)- N-phenyl propionamide (NFEPP) in a $\mu$-opioid receptor by combining the free-energy landscape approach with the square-root-approximation method (SQRA), which is a particularly robust version of Markov modelling. The novelty of this work is that we derive the association rates as a function of the pH level using only an ensemble of MD simulations. We also verify our MD-derived insights by reproducing the in vitro study performed by the Stein Lab, who investigated the influence of pH on the inhibitory constant of fentanyl and NFEPP (Spahn et al. 2017). MD simulations are far more accessible and cost-effective than in vitro and in vivo studies. Especially in the context of the current opioid crisis, MD simulations can aid in unravelling molecular functionality and assist in clinical decision-making; the approaches presented in this paper are a pertinent step forward in this direction. T3 - ZIB-Report - 20-18 KW - Opioid, Ligand-Receptor Interaction, Binding Kinetics, Molecular Dynamics, Metadynamics, SQRA Y1 - 2020 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-78437 SN - 1438-0064 ER - TY - JOUR A1 - Shi, Liping A1 - Evlyukhin, Andrey B. A1 - Reinhardt, Carsten A1 - Babushkin, Ihar A1 - Zenin, Vladimir A. A1 - Burger, Sven A1 - Malureanu, Radu A1 - Chichkov, Boris N. A1 - Morgner, Uwe A1 - Kovacev, Milutin T1 - Progressive Self-Boosting Anapole-Enhanced Deep-Ultraviolet Third Harmonic During Few-Cycle Laser Radiation JF - ACS Photonics Y1 - 2020 U6 - https://doi.org/10.1021/acsphotonics.0c00753 VL - 7 SP - 1655 ER - TY - JOUR A1 - Fackeldey, Konstantin A1 - Röhm, Jonas A1 - Niknejad, Amir A1 - Chewle, Surahit A1 - Weber, Marcus T1 - Analyzing Raman Spectral Data without Separabiliy Assumption JF - Journal of Mathematical Chemistry N2 - Raman spectroscopy is a well established tool for the analysis of vibration spectra, which then allow for the determination of individual substances in a chemical sample, or for their phase transitions. In the Time-Resolved-Raman-Sprectroscopy the vibration spectra of a chemical sample are recorded sequentially over a time interval, such that conclusions for intermediate products (transients) can be drawn within a chemical process. The observed data-matrix M from a Raman spectroscopy can be regarded as a matrix product of two unknown matrices W and H, where the first is representing the contribution of the spectra and the latter represents the chemical spectra. One approach for obtaining W and H is the non-negative matrix factorization. We propose a novel approach, which does not need the commonly used separability assumption. The performance of this approach is shown on a real world chemical example. Y1 - 2021 U6 - https://doi.org/10.1007/s10910-020-01201-7 VL - 3 IS - 59 SP - 575 EP - 596 PB - Springer ER - TY - JOUR A1 - Siefke, Thomas A1 - Hurtado, Carol A1 - Dickmann, Johannes A1 - Dickmann, Walter A1 - Käseberg, Tim A1 - Meyer, Jan A1 - Burger, Sven A1 - Zeitner, Uwe A1 - Bodermann, Bernd A1 - Kroker, Stefanie T1 - Quasi-bound states in the continuum for deep subwavelength structural information retrieval for DUV nano-optical polarizers JF - Opt. Express Y1 - 2020 U6 - https://doi.org/10.1364/OE.396044 VL - 28 SP - 23122 ER - TY - JOUR A1 - Röhl, Susanne A1 - Weber, Marcus A1 - Fackeldey, Konstantin T1 - Computing the minimal rebinding effect for non-reversible processes JF - Multiscale Modeling and Simulation N2 - The aim of this paper is to investigate the rebinding effect, a phenomenon describing a "short-time memory" which can occur when projecting a Markov process onto a smaller state space. For guaranteeing a correct mapping by the Markov State Model, we assume a fuzzy clustering in terms of membership functions, assigning degrees of membership to each state. The macro states are represented by the membership functions and may be overlapping. The magnitude of this overlap is a measure for the strength of the rebinding effect, caused by the projection and stabilizing the system. A minimal bound for the rebinding effect included in a given system is computed as the solution of an optimization problem. Based on membership functions chosen as a linear combination of Schur vectors, this generalized approach includes reversible as well as non-reversible processes. Y1 - 2021 U6 - https://doi.org/https://doi.org/10.1137/20M1334966 VL - 19 IS - 1 SP - 460 EP - 477 ER - TY - JOUR A1 - Tockhorn, Philipp A1 - Sutter, Johannes A1 - Colom, Rémi A1 - Kegelmann, Lukas A1 - Al-Ashouri, Amran A1 - Roß, Marcel A1 - Jäger, Klaus A1 - Unold, Thomas A1 - Burger, Sven A1 - Albrecht, Steve A1 - Becker, Christiane T1 - Improved Quantum Efficiency by Advanced Light Management in Nanotextured Solution-Processed Perovskite Solar Cells JF - ACS Photonics Y1 - 2020 U6 - https://doi.org/10.1021/acsphotonics.0c00935 VL - 7 SP - 2589 ER - TY - JOUR A1 - Gorgulla, Christoph A1 - Das, Krishna M. Padmanabha A1 - Leigh, Kendra E A1 - Cespugli, Marco A1 - Fischer, Patrick D. A1 - Wang, Zi-Fu A1 - Tesseyre, Guilhem A1 - Pandita, Shreya A1 - Shnapir, Alex A1 - Calderaio, Anthony A1 - Hutcheson, Colin A1 - Gechev, Minko A1 - Rose, Alexander A1 - Lewis, Noam A1 - Yaffe, Erez A1 - Luxenburg, Roni A1 - Herce, Henry D. A1 - Durmaz, Vedat A1 - Halazonetis, Thanos D. A1 - Fackeldey, Konstantin A1 - Patten, Justin J. A1 - Chuprina, Alexander A1 - Dziuba, Igor A1 - Plekhova, Alla A1 - Moroz, Yurii A1 - Radchenko, Dmytro A1 - Tarkhanova, Olga A1 - Yavnyuk, Irina A1 - Gruber, Christian C. A1 - Yust, Ryan A1 - Payne, Dave A1 - Näär, Anders M. A1 - Namchuk, Mark N. A1 - Davey, Robert A. A1 - Wagner, Gerhard A1 - Kinney, Jamie A1 - Arthanari, Haribabu T1 - A Multi-Pronged Approach Targeting SARS-CoV-2 Proteins Using Ultra-Large Virtual Screening JF - iScience N2 - Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), previously known as 2019 novel coronavirus (2019-nCoV), has spread rapidly across the globe, creating an unparalleled global health burden and spurring a deepening economic crisis. As of July 7th, 2020, almost seven months into the outbreak, there are no approved vaccines and few treatments available. Developing drugs that target multiple points in the viral life cycle could serve as a strategy to tackle the current as well as future coronavirus pandemics. Here we leverage the power of our recently developed in silico screening platform, VirtualFlow, to identify inhibitors that target SARS-CoV-2. VirtualFlow is able to efficiently harness the power of computing clusters and cloud-based computing platforms to carry out ultra-large scale virtual screens. In this unprecedented structure-based multi-target virtual screening campaign, we have used VirtualFlow to screen an average of approximately 1 billion molecules against each of 40 different target sites on 17 different potential viral and host targets in the cloud. In addition to targeting the active sites of viral enzymes, we also target critical auxiliary sites such as functionally important protein-protein interaction interfaces. This multi-target approach not only increases the likelihood of finding a potent inhibitor, but could also help identify a collection of anti-coronavirus drugs that would retain efficacy in the face of viral mutation. Drugs belonging to different regimen classes could be combined to develop possible combination therapies, and top hits that bind at highly conserved sites would be potential candidates for further development as coronavirus drugs. Here, we present the top 200 in silico hits for each target site. While in-house experimental validation of some of these compounds is currently underway, we want to make this array of potential inhibitor candidates available to researchers worldwide in consideration of the pressing need for fast-tracked drug development. Y1 - 2021 U6 - https://doi.org/10.26434/chemrxiv.12682316 VL - 24 IS - 2 SP - 102021 PB - CellPress ER - TY - JOUR A1 - Bonnet, Luc A1 - Akian, Jean-Luc A1 - Savin, Éric A1 - Sullivan, T. J. T1 - Adaptive reconstruction of imperfectly-observed monotone functions, with applications to uncertainty quantification JF - Algorithms N2 - Motivated by the desire to numerically calculate rigorous upper and lower bounds on deviation probabilities over large classes of probability distributions, we present an adaptive algorithm for the reconstruction of increasing real-valued functions. While this problem is similar to the classical statistical problem of isotonic regression, the optimisation setting alters several characteristics of the problem and opens natural algorithmic possibilities. We present our algorithm, establish sufficient conditions for convergence of the reconstruction to the ground truth, and apply the method to synthetic test cases and a real-world example of uncertainty quantification for aerodynamic design. Y1 - 2020 U6 - https://doi.org/10.3390/a13080196 VL - 13 IS - 8 SP - 196 ER - TY - JOUR A1 - Würth, Christian A1 - Manley, Phillip A1 - Voigt, Robert A1 - Ahiboz, Doguscan A1 - Becker, Christiane A1 - Resch-Genger, Ute T1 - Metasurface enhanced sensitized photon upconversion: towards highly efficient low power upconversion applications and nano-scale E-field sensors JF - Nano Lett. Y1 - 2020 U6 - https://doi.org/10.1021/acs.nanolett.0c02548 VL - 20 SP - 6682 ER - TY - JOUR A1 - Alhaddad, Samer A1 - Förstner, Jens A1 - Groth, Stefan A1 - Grünewald, Daniel A1 - Grynko, Yevgen A1 - Hannig, Frank A1 - Kenter, Tobias A1 - Pfreundt, Franz-Josef A1 - Plessl, Christian A1 - Schotte, Merlind A1 - Steinke, Thomas A1 - Teich, Jürgen A1 - Weiser, Martin A1 - Wende, Florian T1 - HighPerMeshes - A Domain-Specific Language for Numerical Algorithms on Unstructured Grids JF - Euro-Par 2020: Parallel Processing Workshops. N2 - Solving partial differential equations on unstructured grids is a cornerstone of engineering and scientific computing. Nowadays, heterogeneous parallel platforms with CPUs, GPUs, and FPGAs enable energy-efficient and computationally demanding simulations. We developed the HighPerMeshes C++-embedded Domain-Specific Language (DSL) for bridging the abstraction gap between the mathematical and algorithmic formulation of mesh-based algorithms for PDE problems on the one hand and an increasing number of heterogeneous platforms with their different parallel programming and runtime models on the other hand. Thus, the HighPerMeshes DSL aims at higher productivity in the code development process for multiple target platforms. We introduce the concepts as well as the basic structure of the HighPer-Meshes DSL, and demonstrate its usage with three examples, a Poisson and monodomain problem, respectively, solved by the continuous finite element method, and the discontinuous Galerkin method for Maxwell’s equation. The mapping of the abstract algorithmic description onto parallel hardware, including distributed memory compute clusters is presented. Finally, the achievable performance and scalability are demonstrated for a typical example problem on a multi-core CPU cluster. Y1 - 2021 U6 - https://doi.org/10.1007/978-3-030-71593-9_15 SP - 185 EP - 196 PB - Springer ER - TY - CHAP A1 - Binkowski, Felix A1 - Betz, Fridtjof A1 - Colom, Rémi A1 - Hammerschmidt, Martin A1 - Zschiedrich, Lin A1 - Burger, Sven T1 - Modal expansion of optical far-field quantities using quasinormal modes T2 - EPJ Web Conf. Y1 - 2020 U6 - https://doi.org/10.1051/epjconf/202023805007 VL - 238 SP - 05007 ER - TY - CHAP A1 - Colom, Rémi A1 - Binkowski, Felix A1 - Betz, Fridtjof A1 - Hammerschmidt, Martin A1 - Zschiedrich, Lin A1 - Burger, Sven T1 - Quasi-normal mode expansion as a tool for the design of nanophotonic devices T2 - EPJ Web Conf. Y1 - 2020 U6 - https://doi.org/10.1051/epjconf/202023805008 VL - 238 SP - 05008 ER - TY - JOUR A1 - Ray, Sourav A1 - Sunkara, Vikram A1 - Schütte, Christof A1 - Weber, Marcus T1 - How to calculate pH-dependent binding rates for receptor-ligand systems based on thermodynamic simulations with different binding motifs JF - Molecular Simulation N2 - Molecular simulations of ligand–receptor interactions are a computational challenge, especially when their association- (‘on’-rate) and dissociation- (‘off’-rate) mechanisms are working on vastly differing timescales. One way of tackling this multiscale problem is to compute the free-energy landscapes, where molecular dynamics (MD) trajectories are used to only produce certain statistical ensembles. The approach allows for deriving the transition rates between energy states as a function of the height of the activation-energy barriers. In this article, we derive the association rates of the opioids fentanyl and N-(3-fluoro-1-phenethylpiperidin-4-yl)-N-phenyl propionamide (NFEPP) in a μ-opioid receptor by combining the free-energy landscape approach with the square-root-approximation method (SQRA), which is a particularly robust version of Markov modelling. The novelty of this work is that we derive the association rates as a function of the pH level using only an ensemble of MD simulations. We also verify our MD-derived insights by reproducing the in vitro study performed by the Stein Lab. Y1 - 2020 U6 - https://doi.org/10.1080/08927022.2020.1839660 VL - 46 IS - 18 SP - 1443 EP - 1452 PB - Taylor and Francis ER - TY - THES A1 - Betz, Fridtjof T1 - Investigation and application of contour integral methods for resonance expansion in nanophotonics Y1 - 2020 ER - TY - JOUR A1 - Santiago, Xavier Garcia A1 - Burger, Sven A1 - Rockstuhl, Carsten A1 - Schneider, Philipp-Immanuel T1 - Bayesian optimization with improved scalability and derivative information for efficient design of nanophotonic structures JF - J. Light. Technol. Y1 - 2021 U6 - https://doi.org/10.1109/JLT.2020.3023450 VL - 39 SP - 167 ER -