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Startseite Schütte, Christof, Prof. Dr.

Schütte, Christof, Prof. Dr.

Schuette

Kontakt

Position
Präsident
Room
4026
Phone
+49 30 84185-101
Email
E-Mail
Webseite
Personal Homepage
Bereich
Mathematics of Complex Systems

Projects

Projects as Head

opinion dynamics

Opinion Dynamics

The literature contains a manifold of fundamental models for the dynamical changes of opinions through social influence during social interaction (personal, social...

Opinion Dynamics
Pareto-ML-Optimization-Cycle

AA1-19 Drug Candidates as Pareto Optima in Chemical Space

The search for novel drug candidates that, at the same time, act with high efficacy, comply with defined chemical properties, and also show low off-target effects can be...

AA1-19 Drug Candidates as Pareto Optima in Chemical Space
MATH+ AA1-20

Geometric Learning for Single-Cell RNA Velocity Modeling

Recent advances in Single-Cell RNA sequencing allow to infer both the gene expression of a cell and the so-called "velocity vector" initializing the changes in that...

Geometric Learning for Single-Cell RNA Velocity Modeling
Model-regularized Learning of Complex Dynamical Behavior

Model-Regularized Learning Of Complex Dynamical Behavior

This project is planned to couple machine learning approaches, especially from the field of Deep Learning, with (reduced) ODE models in the sense that the model becomes...

Model-Regularized Learning Of Complex Dynamical Behavior

Projects as Member

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Modeling and Simulation of Innovation Spreading in Ancient Societies

A central challenge in the study of historical civilizations is the construction of evidence-based narratives describing complex processes of change that affected and...

Modeling and Simulation of Innovation Spreading in Ancient Societies
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High-throughput Analysis of Large Medical Data

Data is growing and moving faster than healthcare organizations can consume it; 80% of medical data is unstructured and is clinically relevant. Getting access to this...

High-throughput Analysis of Large Medical Data
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Uncertainty Quantification for Bayesian Inverse Problems with Applications to Systems Biology

This research is carried out in the framework of MATHEON supported by Einstein Foundation Berlin.

Uncertainty Quantification for Bayesian Inverse Problems with Applications to Systems Biology
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Sparse Compressed Sensing Based Classifiers for -Omics Mass-Data

Tumor diseases rank among the most frequent causes of death in Western countries coinciding with an incomplete understanding of the underlying pathogenic mechanisms and a...

Sparse Compressed Sensing Based Classifiers for -Omics Mass-Data

Publications

2025
An efficient first-order conditional gradient algorithm in data-driven sparse identification of nonlinear dynamics to solve sparse recovery problems under noise Journal of Computational and Applied Mathematics, 2025 Alejandro Carderera, Sebastian Pokutta, Christof Schütte, Martin Weiser BibTeX
DOI
Approximating particle-based clustering dynamics by stochastic PDEs SIAM Journal on Applied Dynamical Systems, 24(2), pp. 1231-1250, 2025 Nathalie Wehlitz, Mohsen Sadeghi, Alberto Montefusco, Christof Schütte, Grigorios A. Pavliotis, Stefanie Winkelmann BibTeX
arXiv
DOI
Chimeric U-Net – Modifying the standard U-Net towards Explainability Artificial Intelligence, Vol.338, 2025 Kenrick Schulze, Felix Peppert, Christof Schütte, Vikram Sunkara BibTeX
DOI
On finding optimal collective variables for complex systems by minimizing the deviation between effective and full dynamics Multiscale Modeling and Simulation, 2025 (in press) Wei Zhang, Christof Schütte BibTeX
arXiv
2024
A Mathematical perspective on Romanisation: Modelling the Roman road activation process in ancient Tunisia PLoS ONE, 19(9), 2024 Natasa Djurdjevac Conrad, Robin Chemnitz, Margarita Kostre, Fleur Schweigart, Friederike Fless, Christof Schütte, Benjamin Ducke BibTeX
DOI
Characterising information gains and losses when collecting multiple epidemic model outputs Epidemics, Vol.47, 2024 Katharine Sherratt, Ajitesh Srivastava, Kylie Ainslie, David E. Singh, Aymar Cublier, Maria Cristina Marinescu, Jesus Carretero, Alberto Cascajo Garcia, Nicolas Franco, Lander Willem, Steven Abrams, Christel Faes, Philippe Beutels, Niel Hens, Sebastian Müller, Billy Charlton, Ricardo Ewert, Sydney Paltra, Christian Rakow, Jakob Rehmann, Tim Conrad, Christof Schütte, Kai Nagel, Sam Abbott, Rok Grah, Rene Niehus, Bastian Prasse, Frank Sandmann, Sebastian Funk BibTeX
DOI
Exploration of Particle Swarm Optimisation Algorithm with Divergent Parameters Natural Computing, 2024 (under review) Margarita Kostré, Natasa Djurdjevac Conrad, Christof Schütte, Vikram Sunkara BibTeX
Exploring transcription modalities from bimodal, single-cell RNA sequencing data NAR Genomics and Bioinformatics, 6(4), 2024 Enikő Regényi, Mir-Farzin Mashreghi, Christof Schütte, Vikram Sunkara BibTeX
DOI
Koopman-Based Surrogate Models for Multi-Objective Optimization of Agent-Based Systems Physica D: Nonlinear Phenomena, Vol.460, p. 134052, 2024 Jan-Hendrik Niemann, Stefan Klus, Natasa Djurdjevac Conrad, Christof Schütte BibTeX
arXiv
DOI
Neural parameter calibration and uncertainty quantification for epidemic forecasting PLOS ONE, 19(10), 2024 Thomas Gaskin, Tim Conrad, Grigorios A. Pavliotis, Christof Schütte BibTeX
arXiv
DOI
Partial mean-field model for neurotransmission dynamics Mathematical Biosciences, Vol.369, 2024 Alberto Montefusco, Luzie Helfmann, Toluwani Okunola, Stefanie Winkelmann, Christof Schütte BibTeX
arXiv
DOI
The Kramers turnover in terms of a macro-state projection on phase space Molecular Physics, p. e2356748, 2024 (epub ahead of print) Luca Donati, Christof Schütte, Marcus Weber BibTeX
DOI
2023
A route to the hydrodynamic limit of a reaction-diffusion master equation using gradient structures SIAM Journal on Applied Mathematics, 83(2), pp. 837-861, 2023 Alberto Montefusco, Christof Schütte, Stefanie Winkelmann BibTeX
arXiv
DOI
Impact Study of Numerical Discretization Accuracy on Parameter Reconstructions and Model Parameter Distributions Metrologia, Vol.60, p. 054001, 2023 Matthias Plock, Martin Hammerschmidt, Sven Burger, Philipp-Immanuel Schneider, Christof Schütte BibTeX
DOI
arXiv
Improving control based importance sampling strategies for metastable diffusions via adapted metadynamics SIAM Journal on Scientific Computing (SISC), 89(1), 2023 Enric Ribera Borrell, Jannes Quer, Lorenz Richter, Christof Schütte BibTeX
DOI
Modelling altered signalling of G-protein coupled receptors in inflamed environment to advance drug design Scientific Reports, 13(607), 2023 Arne Thies, Vikram Sunkara, Sourav Ray, Hanna Wulkow, M. Özgür Celik, Fatih Yergöz, Christof Schütte, Christoph Stein, Marcus Weber, Stefanie Winkelmann BibTeX
DOI
Modelling opinion dynamics under the impact of influencer and media strategies Scientific Reports, Vol.13, p. 19375, 2023 Luzie Helfmann, Natasa Djurdjevac Conrad, Philipp Lorenz-Spreen, Christof Schütte BibTeX
arXiv
DOI
Novel multi-objective affinity approach allows to identify pH-specific μ-opioid receptor agonists Journal of Cheminformatics, Vol.15, 2023 Christopher Secker, Konstantin Fackeldey, Marcus Weber, Sourav Ray, Christoph Gorgulla, Christof Schütte BibTeX
DOI
Novel multi-objective affinity approach allows to identify pH-specific μ-opioid receptor agonists (Dataset) 2023 Christopher Secker BibTeX
DOI
URN
On the Activation Space of ReLU Equipped Deep Neural Networks Procedia Computer Science, pp. 624-635, Vol.222, 2023 Mustafa Chaukair, Christof Schütte, Vikram Sunkara BibTeX
DOI
Optimal Reaction Coordinates: Variational Characterization and Sparse Computation Multiscale Modelling & Simulation, 21(2), pp. 449-488, 2023 Andreas Bittracher, Mattes Mollenhauer, Péter Koltai, Christof Schütte BibTeX
arXiv
DOI
Overcoming the Timescale Barrier in Molecular Dynamics: Transfer Operators, Variational Principles, and Machine Learning Acta Numerica, Vol.32, pp. 517-673, 2023 (preprint available as ZIB-Report 22-25) Christof Schütte, Stefan Klus, Carsten Hartmann PDF (ZIB-Report)
BibTeX
DOI
Rate-limiting recovery processes in neurotransmission under sustained stimulation Mathematical Biosciences, Vol.362, 2023 Ariane Ernst, Nathalie Unger, Christof Schütte, Alexander Walter, Stefanie Winkelmann BibTeX
arXiv
DOI
Supplementary code for the paper Modelling opinion dynamics under the impact of influencer and media strategies 2023 Luzie Helfmann, Natasa Djurdjevac Conrad, Philipp Lorenz-Spreen, Christof Schütte BibTeX
DOI
Understanding recent deep-learning techniques for identifying collective variables of molecular dynamics Proceedings in Applied Mathematics and Mechanics, 23(4), 2023 Wei Zhang, Christof Schütte BibTeX
DOI
2022
A probabilistic framework for particle-based reaction–diffusion dynamics using classical Fock space representations Letters in Mathematical Physics, 112(49), 2022 Mauricio del Razo, Daniela Frömberg, Arthur Straube, Christof Schütte, Felix Höfling, Stefanie Winkelmann BibTeX
arXiv
DOI
Kernel Autocovariance Operators of Stationary Processes: Estimation and Convergence Journal of Machine Learning Research, 23(327), pp. 1-34, 2022 Mattes Mollenhauer, Stefan Klus, Christof Schütte, Péter Koltai BibTeX
arXiv
On the Sufficient Condition for Solving the Gap-Filling Problem Using Deep Convolutional Neural Networks IEEE Transactions on Neural Networks and Learning Systems, 33(11), pp. 6194-6205, 2022 Felix Peppert, Max von Kleist, Christof Schütte, Vikram Sunkara BibTeX
DOI
Solving eigenvalue PDEs of metastable diffusion processes using artificial neural networks Journal of Computational Physics, Vol.465, 2022 Wei Zhang, Tiejun Li, Christof Schütte BibTeX
arXiv
DOI
Understanding the Romanization Spreading on Historical Interregional Networks in Northern Tunisia Applied Network Science, Vol.7, 2022 (preprint available as ZIB-Report 22-10) Margarita Kostré, Vikram Sunkara, Christof Schütte, Natasa Djurdjevac Conrad PDF (ZIB-Report)
BibTeX
DOI
Variance of filtered signals: Characterization for linear reaction networks and application to neurotransmission dynamics Mathematical Biosciences, Vol.343, 2022 (preprint available as ZIB-Report 21-15) Ariane Ernst, Christof Schütte, Stephan Sigrist, Stefanie Winkelmann PDF (ZIB-Report)
BibTeX
DOI
2021
A probabilistic algorithm for aggregating vastly undersampled large Markov chains Physica D: Nonlinear Phenomena, Vol.416, 2021 (preprint available as ZIB-Report 20-21) Andreas Bittracher, Christof Schütte PDF (ZIB-Report)
BibTeX
URN
DOI
Agent-based modeling: Population limits and large timescales Chaos: An Interdisciplinary Journal of Nonlinear Science, 31(3), 2021 Jan-Hendrik Niemann, Stefanie Winkelmann, Sarah Wolf, Christof Schütte PDF
BibTeX
URN
DOI
An efficient first-order conditional gradient algorithm in data-driven sparse identification of nonlinear dynamics to solve sparse recovery problems under noise Journal of Computational and Applied Mathematics, 2021 (accepted for publication) Alejandro Carderera, Sebastian Pokutta, Christof Schütte, Martin Weiser BibTeX
arXiv
Coupling Particle-Based Reaction-Diffusion Simulations with Reservoirs Mediated by Reaction-Diffusion PDEs Multiscale Modeling & Simulation, 19(4), pp. 1659-1683, 2021 Margarita Kostre, Christof Schütte, Frank Noé, Mauricio del Razo Sarmina BibTeX
arXiv
DOI
Data-driven model reduction of agent-based systems using the Koopman generator PLOS ONE, 16(5), 2021 Jan-Hendrik Niemann, Stefan Klus, Christof Schütte BibTeX
arXiv
DOI
Data-driven modelling of nonlinear dynamics by barycentric coordinates and memory J. Stat. Phys., 2021 (under review) Niklas Wulkow, Péter Koltai, Vikram Sunkara, Christof Schütte BibTeX
arXiv
Deterministic and Stochastic Parameter Estimation for Polymer Reaction Kinetics I: Theory and Simple Examples Macromolecular Theory and Simulations, Vol.30, 2021 Niklas Wulkow, Regina Telgmann, Klaus-Dieter Hungenberg, Christof Schütte, Michael Wulkow BibTeX
DOI
Dimensionality Reduction of Complex Metastable Systems via Kernel Embeddings of Transition Manifolds Journal of Nonlinear Science, Vol.31, 2021 Andreas Bittracher, Stefan Klus, Boumediene Hamzi, Christof Schütte BibTeX
DOI
Exploring the locking stage of NFGAILS amyloid fibrillation via transition manifold analysis The European Physical Journal B, Vol.94, 2021 Andreas Bittracher, Johann Moschner, Beate Koksch, Roland Netz, Christof Schütte BibTeX
DOI
Feature space approximation for kernel-based supervised learning Knowledge-Based Sytems, Vol.221, 2021 Patrick Gelss, Stefan Klus, Ingmar Schuster, Christof Schütte BibTeX
DOI
From interacting agents to density-based modeling with stochastic PDEs Communications in Applied Mathematics and Computational Science, 16(1), pp. 1-32, 2021 (preprint available as ZIB-Report 19-21) Luzie Helfmann, Natasa Djurdjevac Conrad, Ana Djurdjevac, Stefanie Winkelmann, Christof Schütte PDF (ZIB-Report)
BibTeX
arXiv
DOI
Improving control based importance sampling strategies for metastable diffusions via adapted metadynamics ZIB-Report 21-40 Enric Ribera Borrell, Jannes Quer, Lorenz Richter, Christof Schütte PDF
BibTeX
Inferring gene regulatory networks from single-cell RNA-seq temporal snapshot data requires higher-order moments Patterns, 2(9), 2021 (preprint available as ZIB-Report 20-25) Alexia N. Raharinirina, Felix Peppert, Max von Kleist, Christof Schütte, Vikram Sunkara PDF (ZIB-Report)
BibTeX
DOI
Mathematical modeling of spatio-temporal population dynamics and application to epidemic spreading Mathematical Biosciences, Vol.336, 2021 Stefanie Winkelmann, Johannes Zonker, Christof Schütte, Natasa Djurdjevac Conrad BibTeX
DOI
arXiv
Memory-Based Reduced Modelling and Data-Based Estimation of Opinion Spreading Journal of Nonlinear Science, Vol.31, 2021 Niklas Wulkow, Péter Koltai, Christof Schütte BibTeX
DOI
Modelling altered signalling of G-protein coupled receptors in inflamed environment to advance drug design ZIB-Report 21-19 Sourav Ray, Arne Thies, Vikram Sunkara, Hanna Wulkow, Özgür Celik, Fatih Yergöz, Christof Schütte, Christoph Stein, Marcus Weber, Stefanie Winkelmann PDF
BibTeX
URN
Multiscale molecular kinetics by coupling Markov state models and reaction-diffusion dynamics The Journal of Chemical Physics, 155(12), 2021 Mauricio J. del Razo, Manuel Dibak, Christof Schütte, Frank Noé BibTeX
DOI
Objective priors in the empirical Bayes framework Scandinavian Journal of Statistics, 48(4), pp. 1212-1233, 2021 Ilja Klebanov, Alexander Sikorski, Christof Schütte, Susanna Röblitz BibTeX
DOI
Prediction of Covid-19 spreading and optimal coordination of counter-measures: From microscopic to macroscopic models to Pareto fronts PLOS One, 16(4), 2021 Hanna Wulkow, Tim Conrad, Natasa Djurdjevac Conrad, Sebastian A. Müller, Kai Nagel, Christof Schütte BibTeX
DOI
Quantitative spectroscopy of single molecule interaction times Optic Letters, 46(7), pp. 1538-1541, 2021 Horst-Holger Boltz, Alexei Sirbu, Nina Stelzer, Martin J. Lohse, Christof Schütte, Paolo Annibale BibTeX
DOI
Simulation data: Data-driven model reduction of agent-based systems using the Koopman generator PLOS ONE, 16(5), 2021 Jan-Hendrik Niemann, Christof Schütte, Stefan Klus BibTeX
DOI
Statistical analysis of tipping pathways in agent-based models Eur. Phys. J. Spec. Top., Vol.230, pp. 3249-3271, 2021 Luzie Helfmann, Jobst Heitzig, Péter Koltai, Jürgen Kurths, Christof Schütte BibTeX
arXiv
DOI
Stochastic pH oscillations in a model of the urea–urease reaction confined to lipid vesicles J. Phys. Chem. Lett., Vol.12, pp. 9888-9893, 2021 Arthur Straube, Stefanie Winkelmann, Christof Schütte, Felix Höfling BibTeX
DOI
The Augmented Jump Chain Advanced Theory and Simulations, 4(4), 2021 Alexander Sikorski, Marcus Weber, Christof Schütte BibTeX
arXiv
DOI
2020
A weak characterization of slow variables in stochastic dynamical systems 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, Vol.304, pp. 132-150, Oliver Junge, O. Schütze, Gary Froyland, S. Ober-Blobaum, E. Padberg-Gehle (Eds.), Springer International, 2020, ISBN: 978-3-030-51264-4 Andreas Bittracher, Christof Schütte BibTeX
DOI
Data-driven approximation of the Koopman generator: Model reduction, system identification, and control Physica D: Nonlinear Phenomena, Vol.406, 2020 (epub ahead of print) Stefan Klus, Feliks Nüske, Sebastian Peitz, Jan-Hendrik Niemann, Cecilia Clementi, Christof Schütte BibTeX
DOI
Extending Transition Path Theory: Periodically Driven and Finite-Time Dynamics Journal of Nonlinear Science, Vol.30, pp. 3321-3366, 2020 Luzie Helfmann, Enric Ribera Borrell, Christof Schütte, Peter Koltai BibTeX
DOI
How to calculate pH-dependent binding rates for receptor-ligand systems based on thermodynamic simulations with different binding motifs Molecular Simulation, 46(18), pp. 1443-1452, 2020 (preprint available as ZIB-Report 20-18) Sourav Ray, Vikram Sunkara, Christof Schütte, Marcus Weber PDF (ZIB-Report)
BibTeX
DOI
Single molecule mu-opioid receptor membrane-dynamics reveal agonist-specific dimer formation with super-resolved precision Nature Chemical Biology, Vol.16, pp. 946-954, 2020 Jan Möller, Ali Isbilir, Titiwat Sungkaworn, Brenda Osberg, Christos Karathanasis, Vikram Sunkara, Eugene O Grushevsky, Andreas Bock, Paolo Annibale, Mike Heilemann, Christof Schütte, Martin J. Lohse BibTeX
DOI
Singular Value Decomposition of Operators on Reproducing Kernel Hilbert Spaces Advances om Dynamics, Optimization and Computation. Series: Studies in Systems, Decision and Control. A volume dedicated to Michael Dellnitz on his 60th birthday, Vol.304, pp. 109-131, Oliver Junge, O. Schütze, Gary Froyland, S. Ober-Blobaum, K. Padberg-Gehle (Eds.), Springer International, 2020, ISBN: 978-3-030-51264-4 Mattes Mollenhauer, Ingmar Schuster, Stefan Klus, Christof Schütte BibTeX
DOI
Stochastic Dynamics in Computational Biology Springer International Publishing, 2020, ISBN: 978-3-030-62386-9 Stefanie Winkelmann, Christof Schütte BibTeX
DOI
The Furnace and the Goat—A spatio-temporal model of the fuelwood requirement for iron metallurgy on Elba Island, 4th century BCE to 2nd century CE PLOS ONE, Vol.15, pp. 1-37, 2020 Fabian Becker, Natasa Djurdjevac Conrad, Raphael A. Eser, Luzie Helfmann, Brigitta Schütt, Christof Schütte, Johannes Zonker BibTeX
DOI
2019
Analysis of long non-coding RNA and mRNA expression in bovine macrophages brings up novel 2 aspects of Mycobacterium avium subspecies paratuberculosis infections Scientific Reports in Nature, Vol.9, 2019 Pooja Gupta, Sarah Peter, Markus Jung, Astrid Lewin, Georg Hemmrich-Stanisak, Andre Franke, Max von Kleist, Christof Schütte, Ralf Einspanier, Soroush Sharbati, Jennifer zur Bruegge BibTeX
DOI
EMT network-based feature selection improves prognosis prediction in lung adenocarcinoma PLOS ONE, 14(1), 2019 Borong Shao, Maria Bjaanaes, Aslaug Helland, Christof Schütte, Tim Conrad BibTeX
DOI
Jarzynski's equality, fluctuation theorems, and variance reduction: Mathematical analysis and numerical algorithms Journal of Statistical Physics, 175(6), pp. 1214-1261, 2019 Carsten Hartmann, Christof Schütte, Wei Zhang BibTeX
arXiv
DOI
Learning chemical reaction networks from trajectory data SIAM Journal on Applied Dynamical Systems (SIADS), 18(4), pp. 2000-2046, 2019 Wei Zhang, Stefan Klus, Tim Conrad, Christof Schütte BibTeX
arXiv
DOI
Modeling of Drug Diffusion Based on Concentration Profiles in Healthy and Damaged Human Skin Biophysical Journal, 117(5), pp. 998-1008, 2019 Robert Schulz, Kenji Yamamoto, André Klossek, Fiorenza Rancan, Annika Vogt, Christof Schütte, Eckart Rühl, Roland R. Netz BibTeX
DOI
Multidimensional Approximation of Nonlinear Dynamical Systems Journal of Computational and Nonlinear Dynamics, 14(6), 2019 Patrick Gelß, Stefan Klus, Jens Eisert, Christof Schütte BibTeX
DOI
2018
A kernel-based approach to molecular conformation analysis Journal of Chemical Physics, 149(24), 2018 Stefan Klus, Andreas Bittracher, Ingmar Schuster, Christof Schütte BibTeX
DOI
A multiscale perturbation expansion approach for Markov state modeling of non-stationary molecular dynamics SIAM J. Multiscale Model. Simul., 16(4), pp. 1455-1485, 2018 (preprint available as ZIB-Report 17-49) Péter Koltai, Christof Schütte PDF (ZIB-Report)
BibTeX
DOI
Data-driven model reduction and transfer operator approximation Journal of Nonlinear Science, 28(3), pp. 985-1010, 2018 Stefan Klus, Feliks Nüske, Peter Koltai, Hao Wu, Ioannis Kevrekidis, Christof Schütte, Frank Noé BibTeX
DOI
Human mobility and innovation spreading in ancient times: a stochastic agent-based simulation approach EPJ Data Science, 7(1), 2018 Natasa Djurdjevac Conrad, Luzie Helfmann, Johannes Zonker, Stefanie Winkelmann, Christof Schütte BibTeX
DOI
MSM/RD: Coupling Markov state models of molecular kinetics with reaction-diffusion simulations Journal of Chemical Physics, 148(21), 2018 Manuel Dibak, Mauricio J. del Razo, David de Sancho, Christof Schütte, Frank Noé BibTeX
DOI
MSM/RD: Coupling Markov state models of molecular kinetics with reaction-diffusion simulations Journal of Chemical Physics, 148(214107), 2018 Manuel Dibak, Mauricio J. del Razo, David De Sancho, Christof Schütte, Frank Noé BibTeX
DOI
Mathematical modeling of the spreading of innovations in the ancient world eTopoi. Journal for Ancient Studies, Vol.7, 2018 Natasa Djurdjevac Conrad, Daniel Fuerstenau, Ana Grabundzija, Luzie Helfmann, Martin Park, Wolfram Schier, Brigitta Schütt, Christof Schütte, Marcus Weber, Niklas Wulkow, Johannes Zonker PDF
BibTeX
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Molecular Dynamics vs. Stochastic Processes: Are We Heading Anywhere? Special Issue: Understanding Molecular Dynamics via Stochastic Processes, Entropy, 20(5), 2018 Giovanni Ciccotti, Mauro Ferrario, Christof Schütte PDF
BibTeX
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Optimal data-driven estimation of generalized Markov state models for non-equilibrium dynamics Computation, 6(1), 2018 Peter Koltai, Hao Wu, Frank Noé, Christof Schütte PDF
BibTeX
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Statistical analysis of the first passage path ensemble of jump processes Journal of Statistical Physics, Vol.170, pp. 809-843, 2018 Max von Kleist, Christof Schütte, Wei Zhang BibTeX
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Tensor-based dynamic mode decomposition Nonlinearity, 31(7), 2018 Stefan Klus, Patrick Gelß, Sebastian Peitz, Christof Schütte BibTeX
DOI
Transition manifolds of complex metastable systems: Theory and data-driven computation of effective dynamics Jounal of Nonlinear Science, 28(2), pp. 471-512, 2018 (preprint available as ZIB-Report 17-22) Andreas Bittracher, Péter Koltai, Stefan Klus, Ralf Banisch, Michael Dellnitz, Christof Schütte PDF (ZIB-Report)
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DOI
2017
Data-driven Computation of Molecular Reaction Coordinates ZIB-Report 17-77 Andreas Bittracher, Ralf Banisch, Christof Schütte PDF
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URN
Hybrid models for chemical reaction networks: Multiscale theory and application to gene regulatory systems The Journal of Chemical Physics, 147(11), pp. 114115-1-114115-18, 2017 (preprint available as ZIB-Report 17-29) Stefanie Winkelmann, Christof Schütte PDF
PDF (ZIB-Report)
BibTeX
DOI
Importance sampling in path space for diffusion processes with slow-fast variables Probability Theory and Related Fields, pp. 1-52, 2017 Carsten Hartmann, Christof Schütte, Marcus Weber, Wei Zhang BibTeX
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In silico cytotoxicity assessment on cultured rat intestinal cells deduced from cellular impedance measurements Toxicology in Vitro, Vol.41, pp. 179-188, 2017 (preprint available as ZIB-Report 17-08) Pooja Gupta, Annika Gramatke, Ralf Einspanier, Christof Schütte, Max von Kleist, Jutta Sharbati PDF (ZIB-Report)
BibTeX
Reliable approximation of long relaxation timescales in molecular dynamics Entropy, 19(7), 2017 (preprint available as ZIB-Report 17-19) Wei Zhang, Christof Schütte PDF (ZIB-Report)
BibTeX
DOI
Role of bone morphogenetic proteins in sprouting angiogenesis: differential BMP receptor-dependent signaling pathways balance stalk vs. tip cell competence FASEB Journal, 31(11), pp. 4720-4733, 2017 Andreas Benn, Christian Hiepen, Marc Osterland, Christof Schütte, An Zwijsen, Petra Knaus BibTeX
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Set-Free Markov State Model Building Journal of Chemical Physics, 146(12), 2017 (preprint available as ZIB-Report 17-10) Marcus Weber, Konstantin Fackeldey, Christof Schütte PDF (ZIB-Report)
BibTeX
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Simulation, Identification and Statistical Variation in Cardiovascular Analysis (SISCA) - a Software Framework for Multi-compartment Lumped Modeling Computers in Biology and Medicine, Vol.87, pp. 104-123, 2017 Rudolf Huttary, Leonid Goubergrits, Christof Schütte, Stefan Bernhard BibTeX
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Sparse Proteomics Analysis – a compressed sensing-based approach for feature selection and classification of high-dimensional proteomics mass spectrometry data BMC Bioinfomatics, 18(160), 2017 Tim Conrad, Martin Genzel, Nada Cvetkovic, Niklas Wulkow, Alexander Benedikt Leichtle, Jan Vybiral, Gitta Kytyniok, Christof Schütte BibTeX
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Utilizing hitting times for finding metastable sets in non-reversible Markov chains Journal of Comp. Dynamics, 2017 (under review, preprint available as ZIB-Report 14-32) S. Rüdrich, Marco Sarich, Christof Schütte PDF (ZIB-Report)
BibTeX
Variational characterization of free energy: theory and algorithms Entropy, 19(11), 2017 (preprint available as ZIB-Report 17-52) Carsten Hartmann, Lorenz Richter, Christof Schütte, Wei Zhang PDF (ZIB-Report)
BibTeX
DOI
2016
Effective dynamics along given reaction coordinates, and reaction rate theory Faraday Discussions, pp. 365-394, 2016 (preprint available as ZIB-Report 16-35) Wei Zhang, Carsten Hartmann, Christof Schütte PDF (ZIB-Report)
BibTeX
DOI
Empirical Bayes Methods for Prior Estimation in Systems Medicine ZIB-Report 16-57 Ilja Klebanov, Alexander Sikorski, Christof Schütte, Susanna Röblitz PDF
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arXiv
Empirical Bayes Methods, Reference Priors, Cross Entropy and the EM Algorithm ZIB-Report 16-56 Ilja Klebanov, Alexander Sikorski, Christof Schütte, Susanna Röblitz PDF
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URN
Finding dominant structures of nonreversible Markov processes Multiscale Modeling and Simulation, 14(4), pp. 1319-1340, 2016 (preprint available as ZIB-Report 15-40) Natasa Djurdjevac Conrad, Marcus Weber, Christof Schütte PDF (ZIB-Report)
BibTeX
DOI
Finding metastable states in real-world time series with recurrence networks Physica A: Statistical Mechanics and its Applications, Vol.445, pp. 1-17, 2016 Iliusi Vega, Christof Schütte, Tim Conrad BibTeX
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Mathematical modeling and sensitivity analysis of arterial anastomosis in arm arteries Applied Mathematical Modelling, 2016 (preprint available as ZIB-Report 15-22) Raheem Gul, Christof Schütte, Stefan Bernhard PDF (ZIB-Report)
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DOI
Model reduction algorithms for optimal control and importance sampling of diffusions Nonlinearity, 29(8), pp. 2298-2326, 2016 Carsten Hartmann, Christof Schütte, Wei Zhang BibTeX
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On Markov state models for non-equilibrium molecular dynamics The Journal of Chemical Physics, 145(174103), 2016 (preprint available as ZIB-Report 16-11) Peter Koltai, Giovanni Ciccotti, Christof Schütte PDF (ZIB-Report)
BibTeX
DOI
On the numerical approximation of the Perron-Frobenius and Koopman operator Journal of Computational Dynamics, 3(1), pp. 51-77, 2016 Stefan Klus, Peter Koltai, Christof Schütte BibTeX
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Prior estimation and Bayesian inference from large cohort data sets ZIB-Report 16-09 Ilja Klebanov, Alexander Sikorski, Christof Schütte, Susanna Röblitz PDF
PDF
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URN
Solving the master equation without kinetic Monte Carlo: Tensor train approximations for a CO oxidation model Journal of Computational Physics, Vol.314, pp. 489-502, 2016 Patrick Gelß, Sebastian Matera, Christof Schütte BibTeX
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The Spatiotemporal Master Equation: Approximation of Reaction-Diffusion Dynamics via Markov State Modeling Journal of Chemical Physics, 145(21), 2016 (preprint available as ZIB-Report 16-60) Stefanie Winkelmann, Christof Schütte PDF
PDF (ZIB-Report)
BibTeX
DOI
Towards tensor-based methods for the numerical approximation of the Perron-Frobenius and Koopman operator Journal of Computational Dynamics, 3(2), pp. 139-161, 2016 Stefan Klus, Christof Schütte BibTeX
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2015
A Critical Appraisal of Markov State Models The European Physical Journal Special Topics, 224(12), pp. 2445-2462, 2015 (preprint available as ZIB-Report 15-18) Christof Schütte, Marco Sarich PDF (ZIB-Report)
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A Variational Bayesian Algorithm for Clustering of Large and Complex Networks ZIB-Report 15-25 Christian Tobias Willenbockel, Christof Schütte PDF
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Influence of pH and sequence in peptide aggregation via molecular simulation Journal of Chemical Physics, 143(24), 2015 (preprint available as ZIB-Report 15-42) Marta Enciso, Christof Schütte, Luigi Delle Site PDF (ZIB-Report)
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Markov State Models and Molecular Alchemy Molecular Physics, 113(1), pp. 69-78, 2015 (preprint available as ZIB-Report 14-05) Christof Schütte, Adam Nielsen, Marcus Weber PDF (ZIB-Report)
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Modularity of Directed Networks: Cycle Decomposition Approach Journal of Computational Dynamics 2 (2015) pp. 1-24, 2015 (preprint available as ZIB-Report 14-31) Natasa Djurdjevac Conrad, Ralf Banisch, Christof Schütte PDF (ZIB-Report)
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Optimal Treatment Strategies in the Context of 'Treatment for Prevention' against HIV/1 in Resource-Poor Settings PloS Computational Biology, 11(4), 2015 Sulav Duwal, Stefanie Winkelmann, Christof Schütte, Max von Kleist BibTeX
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Reactive flows and unproductive cycles for random walks on complex networks The European Physical Journal Special Topics, vol. 224, iss. 12 (2015) pp. 2369-2387, 2015 (preprint available as ZIB-Report 15-19) Ralf Banisch, Natasa Djurdjevac Conrad, Christof Schütte PDF (ZIB-Report)
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Single Cell Tracking in Phase-Contrast Microscopy EMBL Symposium 2015 - Seeing is Believing - Imaging the Processes of Life, 2015 Marc Osterland, Andreas Benn, Steffen Prohaska, Christof Schütte BibTeX
Solution of the chemical master equation by radial basis functions approximation with interface tracking BMC Systems Biology, 9(67), pp. 1-12, 2015 Ivan Kryven, Susanna Röblitz, Christof Schütte PDF
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Solving the master equation without kinetic Monte Carlo: tensor train approximations for a CO oxidation model ZIB-Report 15-41 Patrick Gelß, Sebastian Matera, Christof Schütte PDF
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2014
Advanced mathematical modeling in systems biology MATHEON-Mathematics for Key Technologies, Vol.1, pp. 29-44, Peter Deuflhard, Martin Grötschel, Dietmar Hömberg, Jürg Kramer, Volker Mehrmann, Konrad Polthier, Frank Schmidt, Christof Schütte, Martin Skutela, Jürgen Sprekels (Eds.), European Mathematical Society, 2014 Alexander Bockmayr, Heike Siebert, Susanna Röblitz, Christof Schütte, Peter Deuflhard BibTeX
Applications of the cross-entropy method to importance sampling and optimal control of diffusions Siam Journal on Scientific Computing, 36(6), pp. A2654-A2672, 2014 (preprint available as ZIB-Report 14-10) Wei Zhang, Han Wang, Carsten Hartmann, Marcus Weber, Christof Schütte PDF (ZIB-Report)
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Building Markov State Models for Periodically Driven Non-Equilibrium Systems ZIB-Report 14-46 Han Wang, Christof Schütte PDF
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Chemical potential of liquids and mixtures via Adaptive Resolution Simulation The Journal of Chemical Physics, Vol.141, p. 034102, 2014 (preprint available as ZIB-Report 14-25) Animesh Agarwal, Han Wang, Christof Schütte, Luigi Delle Site PDF (ZIB-Report)
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Design of functional molecules MATHEON-Mathematics for Key Technologies, Vol.1, pp. 49-65, Peter Deuflhard, Martin Grötschel, Dietmar Hömberg, Ulrich Horst, Jürg Kramer, Volker Mehrmann, Konrad Polthier, Frank Schmidt, Christof Schütte, Martin Skutella, Jürgen Sprekels (Eds.), European Mathematical Society, 2014 Christof Schütte, Peter Deuflhard, Frank Noé, Marcus Weber BibTeX
Exploring the conformational dynamics of alanine dipeptide in solution subjected to an external electric field: A nonequilibrium molecular dynamics simulation Journal of Chemical Theory and Computation, 10(4), pp. 1376-1386, 2014 Han Wang, Christof Schütte, Giovanni Ciccotti, Luigi Delle Site BibTeX
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Exploring the conformational dynamics of alanine dipeptide in solution subjected to an external electric field: A nonequilibrium molecular dynamics simulation Journal of Chemical Theory and Computation, 10(4), pp. 1376-1386, 2014 Han Wang, Christof Schütte, Giovanni Ciccotti, Max von Kleist BibTeX
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Life Sciences MATHEON-Mathematics for Key Technologies, Vol.1, pp. 1-5, Peter Deuflhard, Martin Grötschel, Dietmar Hömberg, Ulrich Horst, Jürg Kramer, Volker Mehrmann, Konrad Polthier, Frank Schmidt, Christof Schütte, Martin Skutella, Jürgen Sprekels (Eds.), European Mathematical Society, 2014 Peter Deuflhard, Christof Schütte BibTeX
MATHEON - Mathematics for Key Technologies Peter Deuflhard, Martin Grötschel, Dietmar Hömberg, Ulrich Horst, Jürg Kramer, Volker Mehrmann, Konrad Polthier, Frank Schmidt, Christof Schütte, Martin Skutella, Jürgen Sprekels (Eds.), European Mathematical Society, 2014, ISBN: 978-3-03719-137-8 BibTeX
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Markov Control Processes with Rare State Observation: Theory and Application to Treatment Scheduling in HIV-1 Communications in Mathematical Sciences, 12(5), pp. 859-877, 2014 (preprint available as ZIB-Report 13-34) Stefanie Winkelmann, Christof Schütte, Max von Kleist PDF (ZIB-Report)
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Markov Model Theory An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation, Vol.797, pp. 23-44, Gregory R. Bowman, Vijay S. Pande, Frank Noé (Eds.), Springer, 2014 Marco Sarich, Christof Schütte BibTeX
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Modeling of the BMP mediated co-regulation of the Smad and Non-Smad pathways in the context of cell density 10th International BMP conference, 2014, Berlin, Germany, 2014 Pooja Gupta, Carola Krause, Paul Rikeit, Susanna Röblitz, Petra Knaus, Christof Schütte BibTeX
Modularity revisited: A novel dynamics-based concept for decomposing complex networks Journal of Computational Dynamics, 1(1), pp. 191-212, 2014 Marco Sarich, Natasa Djurdjevac Conrad, Sharon Bruckner, Tim Conrad, Christof Schütte PDF
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Module Detection in Directed Real-World Networks ZIB-Report 14-13 Ralf Banisch, Christof Schütte, Natasa Djurdjevac Conrad PDF
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Molecular Dynamics Simulation Giovanni Ciccotti, Mauro Ferrario, Christof Schütte (Eds.), Multidisciplinary Digital Publishing Institute (MDPI), 2014 BibTeX
SAIMeR: Self-adapted method for the identification of metastable states in real-world time series ZIB-Report 14-16 Iliusi Vega, Christof Schütte, Tim Conrad PDF
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Showcase 3: Information-based medicine MATHEON-Mathematics for Key Technologies, Vol.1, pp. 66-67, Peter Deuflhard, Martin Grötschel, Dietmar Hömberg, Ulrich Horst, Jürg Kramer, Volker Mehrmann, Konrad Polthier, Frank Schmidt, Martin Skutella, Jürgen Sprekels (Eds.), European Mathematical Society, 2014 Christof Schütte, Tim Conrad BibTeX
2013
A pH-dependent coarse-grained model for peptides Soft Matter, 9(26), pp. 6118-6127, 2013 Marta Enciso, Christof Schütte, Luigi Delle Site BibTeX
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A pH-dependent coarse-grained model of peptides Soft Matter, 9(26), pp. 6118-6127, 2013 Marta Enciso, Christof Schütte, Luigi Delle Site BibTeX
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Anionic Ring-Opening Polymerization Simulations for Hyperbranched Polyglycerols with Defined Molecular Weights Macromolecules, 46(21), pp. 8458-8466, 2013 Florian Paulus, Maximilian Weiss, Dirk Steinhilber, Anatoly Nikitin, Christof Schütte, Rainer Haag BibTeX
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Characterization of Rare Events in Molecular Dynamics Entropy (Special Issue), 16(1), pp. 350-376, 2013 (preprint available as ZIB-Report 13-51) Carsten Hartmann, Ralf Banisch, Marco Sarich, Thomas Badowski, Christof Schütte PDF (ZIB-Report)
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Grand-canonical-like molecular-dynamics simulations by using an adaptive-resolution technique Phys. Rev. X, Vol.3, p. 011018, 2013 Han Wang, Carsten Hartmann, Christof Schütte, Luigi Delle Site BibTeX
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HIV-1 Evolution in Response to Triple Reverse Transcriptase Inhibitor Induced Selective Pressure in vitro PLoS ONE, 8(4), 2013 Barbara Rath, Kaveh Yousef, D. Katzenstein, R. Shafer, Christof Schütte, Max von Kleist, T. Merigan BibTeX
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Linear response theory and optimal control for a molecular system under nonequilibrium conditions Molecular Physics, Vol.111, pp. 3555-3564, 2013 (preprint available as ZIB-Report 13-33) Han Wang, Carsten Hartmann, Christof Schütte PDF (ZIB-Report)
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Markov Control Processes with Rare State Observation: Sensitivity Analysis with Respect to Optimal Treatment Strategies against HIV-1 International Journal of Biomathematics and Biostatistics, 2(1), 2013 Stefanie Winkelmann, Christof Schütte, Max von Kleist BibTeX
Markov State Models for Rare Events in Molecular Dynamics Entropy (Special Issue), 16(1), pp. 258-286, 2013 (preprint available as ZIB-Report 13-52) Marco Sarich, Ralf Banisch, Carsten Hartmann, Christof Schütte PDF (ZIB-Report)
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Mathematical modeling of the Smad and Non-Smad BMP signaling pathways in context of cell density Computational Models in biology and medicine, 2013, Dresden, Germany, 2013 Pooja Gupta, Susanna Röblitz, Carola Krause, Petra Knaus, Christof Schütte BibTeX
Metastability and Markov State Models in Molecular Dynamics: Modeling, Analysis, Algorithmic Approaches American Mathematical Society, 2013 Christof Schütte, Marco Sarich BibTeX
Modeling of Free Radical Styrene/Divinylbenzene Copolymerization with the Numerical Fractionation Technique Macromolecular Theory and Simulation, 22(9), pp. 475-489, 2013 B. A. Nikitin, Michael Wulkow, Christof Schütte BibTeX
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pH-dependent Response of Coiled Coils: A Coarse-Grained Molecular Simulation Study Molecular Physics, 111(22-23), pp. 3363-3371, 2013 Marta Enciso, Christof Schütte, Luigi Delle Site BibTeX
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2012
Adaptive Resolution Simulation (AdResS): A Smooth Thermodynamic and Structural Transition from Atomistic to Coarse Grained Resolution and Vice Versa in a Grand Canonical Fashion. J. Chem. Theo. Comp., 8(8), pp. 2878-2887, 2012 Han Wang, Christof Schütte, Luigi Delle Site BibTeX
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Approximating Selected Non-dominant Timescales by Markov State Models Comm. Math. Sci., 10(3), pp. 1001-1013, 2012 Marco Sarich, Christof Schütte BibTeX
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EMMA - A software package for Markov model building and analysis Journal of Chemical Theory and Computation, Vol.8, pp. 2223-2238, 2012 M. Senne, B. Trendelkamp-Schroer, A. Mey, Christof Schütte, Frank Noé BibTeX
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Efficient rare event simulation by optimal nonequilibrium forcing J. Stat. Mech. Theor. Exp., Vol.2012, p. P11004, 2012 Carsten Hartmann, Christof Schütte BibTeX
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Error Estimate of Short-Range Force Calculation in the Inhomogeneous Molecular Systems Phys. Rev. E, 86(02), p. 026704, 2012 Han Wang, Christof Schütte, P. Zhang BibTeX
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Estimating Kinetic Parameters for the Spontaneous Polymerization of Glycidol at Elevated Temperatures MACROMOLECULAR THEORY and SIMULATIONS, 21(7), pp. 470-481, 2012 Maximilian Weiss, Florian Paulus, D. Steinhilber, Anatoly Nikitin, Rainer Haag, Christof Schütte BibTeX
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Estimating the eigenvalue error of Markov State Models Multiscale Modeling & Simulation, 10(1), pp. 61-81, 2012 Natasa Djurdjevac Conrad, Marco Sarich, Christof Schütte BibTeX
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Hybrid Stochastic--Deterministic Solution of the Chemical Master Equation SIAM Interdisciplinary Journal Multiscale Modeling and Simulation (MMS), 10(4), pp. 1232-1262, 2012 Stephan Menz, J. Latorre, Christof Schütte, Wilhelm Huisinga BibTeX
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Inferring Proteolytic Processes from Mass Spectrometry Time Series Data Using Degradation Graphs PLoS ONE, 7(7), p. e40656, 2012 Stephan Aiche, Knut Reinert, Christof Schütte, Diana Hildebrand, Hartmut Schlüter, Tim Conrad BibTeX
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Markov Control Processes with Rare State Observation Communications in Mathematical Sciences, 12(859), 2012 Stefanie Winkelmann, Christof Schütte, Max von Kleist BibTeX
Markov Control with Rare State Observation International Journal of Biomathematics and Biostatistics, 2012 Stefanie Winkelmann, Christof Schütte, Max von Kleist BibTeX
On the Numerical Accuracy of Ewald, Smooth Particle Mesh Ewald, and Staggered Mesh Ewald Methods for Correlated Molecular Systems J. Chem. Theo. Comp., 8(9), pp. 3243-3256, 2012 Han Wang, P. Zhang, Christof Schütte BibTeX
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Optimal control of molecular dynamics using Markov state models Math. Program. (Series B), 134(1), pp. 259-282, 2012 Christof Schütte, Stefanie Winkelmann, Carsten Hartmann BibTeX
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Pharmacokinetics and Pharmacodynamics of the Reverse Transcriptase Inhibitor Tenofovir & Prophylactic Efficacy against HIV-1 Infection. PLoS One, 7(7), p. e40382, 2012 Sulav Duwal, Christof Schütte, Max von Kleist BibTeX
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Polymerase Inhibition by Nucleoside Analogs Plos Computational Biology, 8(1), p. e1002359, 2012 Max von Kleist, Ph. Metzner, R. Marquet, Christof Schütte BibTeX
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Random Walks on Complex Modular Networks Journal of Numerical Analysis, Industrial and Applied Mathematics, 6(1-2), pp. 29-50, 2012 Natasa Djurdjevac Conrad, Stefanie Bruckner, Tim Conrad, Christof Schütte BibTeX
Sequential Change Point Detection in Molecular Dynamics Trajectories Multicale Model. Sim., 10(4), pp. 1263-1291, 2012 E. Meerbach, J. Latorre, Christof Schütte BibTeX
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2011
A Structure-preserving numerical discretization of reversible diffusions Commun. Math. Sci., 9(4), pp. 1051-1072, 2011 J. Latorre, Ph. Metzner, Carsten Hartmann, Christof Schütte BibTeX
Dimension reduction by balanced truncation J. Chem. Phys., 135(1), p. 014112, 2011 B. Schäfer-Bung, Carsten Hartmann, Burkhard Schmidt, Christof Schütte BibTeX
HIV Quasispecies Dynamics during Pro-active Treatment Switching Plos One, 6(3), p. e18204, 2011 Max von Kleist, Stephan Menz, Hartmut Stocker, Keikawus Arasteh, Wilhelm Huisinga, Christof Schütte BibTeX
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Markov State Models Based on Milestoning J. Chem. Phys., 134(20), p. 204105, 2011 Christof Schütte, Frank Noé, Jianfeng Lu, Marco Sarich, E. Vanden-Eijnden BibTeX
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Markov models of molecular kinetics J. Chem. Phys., Vol.134, p. 174105, 2011 J.-H. Prinz, Hao Wu, Marco Sarich, B. Keller, M. Fischbach, M. Held, J. Chodera, Christof Schütte, Frank Noé BibTeX
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Quantifying the impact of nevirapine-based prophylaxis strategies to prevent mother-to-child transmission of HIV-1 Antimicrob. Agents Chemother., 55(12), pp. 5529-5540, 2011 M. Frank, Max von Kleist, A. Kunz, G. Harms, Christof Schütte, Ch. Kloft BibTeX
Statistical parameter estimation and signal classification in cardiovascular diagnosis Modelling in Medicine and Biology, I. Knets, C. Brebbia, R. Miftahof, V. Kasyanov, V. Popov (Eds.), WIT Press: Southampton & Boston, 2011 Stefan Bernhard, Kristine Al Zoukra, Christof Schütte BibTeX
2010
A Hybrid Galerkin-Monte-Carlo Approach to Higher-Dimensional Population Balances in Polymerization Kinetics Macromol. React. Eng., 4(9-10), pp. 562-577, 2010 Christof Schütte, Michael Wulkow BibTeX
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A hybrid Galerkin-Monte-Carlo approach to higher-dimensional population balances in polymerization kinetics Macromol. React. Eng., Vol.4, pp. 562-577, 2010 Christof Schütte, Michael Wulkow BibTeX
Balanced Truncation of Second Order Systems Multiscale Model. Simul., 8(4), pp. 1348-1367, 2010 Carsten Hartmann, V.-M. Vulcanov, Christof Schütte BibTeX
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Free energy computation by controlled Langevin processes Procedia Computer Science, 1(1), pp. 1591-1600, 2010 J. Latorre, Carsten Hartmann, Christof Schütte BibTeX
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From non-invasive hemodynamic measurements towards patient-specific cardiovascular diagnosis Quality Assurance in Healthcare Service Delivery, Nursing and Personalized Medicine, A. Daskalaki, A. Lazakidou (Eds.), Hershey, PA: Medical Information Science Reference, 2010 Stefan Bernhard, Kristine Al Zoukra, Christof Schütte BibTeX
Hydrogen Forms in Water by Proton Transfer to a Distorted Electron J. Phys. Chem. B, 114(2), pp. 915-920, 2010 Ondrej Marsalek, Tomaso Frigato, Joost VandeVondele, Stephen E. Bradforth, Burkhard Schmidt, Christof Schütte, Pavel Jungwirth BibTeX
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Observation uncertainty in reversible Markov chains Phys. Rev. E, 82(3), p. 031114, 2010 Ph. Metzner, Marcus Weber, Christof Schütte BibTeX
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On Markov State Models for Metastable Processes Proceedings of the International Congress of Mathematics, Hyderabad, India, Section Invited Talks. (ICM) 2010, 2010 Natasa Djurdjevac Conrad, Marco Sarich, Christof Schütte BibTeX
On metastable conformational analysis of non-equilibrium biomolecular time series Multiscale Modeling & Simulation, 8(2), pp. 701-716, 2010 Illia Horenko, Christof Schütte BibTeX
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On the Approximation Quality of Markov State Models Multiscale Model. Simul., 8(4), pp. 1154-1177, 2010 Marco Sarich, Frank Noé, Christof Schütte BibTeX
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On the linear response of mechanical systems with constraints J. Chem. Phys., 132(11), p. 111103, 2010 Carsten Hartmann, Christof Schütte, Giovanni Ciccotti BibTeX
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Optimal Fuzzy Aggregation of Networks Multiscale Modeling and Simulation, 8(4), pp. 1535-1561, 2010 Marco Sarich, Christof Schütte, E. Vanden-Eijnden BibTeX
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2009
"Learner as creator" - SchülerInnen generieren eigene Lernspiele Didaktik der Physik - Bochum 2009, Lehmanns Media: Berlin, 2009 Ch. Gräfe, Christof Schütte, V. Nordmeier BibTeX
Computerspiel zum Thema Moleküldynamik für Schüler der 7.-10. Klasse, Experimentelles Protyping zur Entwicklung eines Lernspiels Jahrestagung 2008 der GDCP (Gesellschaft für Didaktik der Chemie und Physik), Vol.1, pp. 77-79, 2009 Ch. Gräfe, V. Nordmeier, Christof Schütte BibTeX
Conformation Dynamics Proceedings of the 6th International Congress on Industrial and Applied Mathematics, I. Jeltsch and G. Wanner (eds.),, pp. 297-335, 2009 Christof Schütte, Frank Noé, E. Meerbach, Ph. Metzner, Carsten Hartmann BibTeX
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Constructing the Full Ensemble of Folding Pathways from Short Off-Equilibrium Simulations Proc. Natl. Acad. Sci. USA, 106(45), pp. 19011-19016, 2009 Frank Noé, Christof Schütte, E. Vanden-Eijnden, L. Reich, T. Weikl BibTeX
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Estimating the Sampling Error Phys. Rev. E, 80(2), p. 021106, 2009 Ph. Metzner, Frank Noé, Christof Schütte BibTeX
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Fast Simulation of Polymer Chains J. Chem. Phys., Vol.130, p. 144101, 2009 Carsten Hartmann, Christof Schütte, G. Kalibaeva, M. Pierro, Giovanni Ciccotti BibTeX
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Serum Peptidome Profiling Revealed Platelet Factor 4 as a Potential Discriminating Peptide Associated With Pancreatic Cancer Clinical Cancer Research, 15(11), pp. 3812-3819, 2009 Georg Martin Fiedler, Alexander Benedikt Leichtle, Julia Kase, Sven Baumann, Uta Ceglarek, Klaus Felix, Tim Conrad, Helmut Witzigmann, Arved Weimann, Christof Schütte, Johann Hauss, Markus Büchler, Joachim Thiery BibTeX
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Towards Effective Dynamics in Complex Systems by Markov Kernel Approximation Mathematical Modelling and Numerical Analysis (ESAIM), 43(4), pp. 721-742, 2009 Christof Schütte, Tobias Jahnke BibTeX
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Transition Path Theory for Markov Jump Processes Mult. Mod. Sim., 7(3), pp. 1192-1219, 2009 Ph. Metzner, Christof Schütte, E. Vanden-Eijnden BibTeX
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2008
Ab Initio Molecular Dynamics Simulation of a Medium-Sized Water Cluster Anion J. Phys. Chem. A, 112(27), pp. 6125-6133, 2008 Tomaso Frigato, Joost VandeVondele, Burkhard Schmidt, Christof Schütte, Pavel Jungwirth BibTeX
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Automated Generation of Reduced Stochastic Weather Models I Mult. Mod. Sim., 6(4), pp. 1125-1145, 2008 Illia Horenko, Rupert Klein, S. Dolaptchiev, Christof Schütte BibTeX
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Balancing of partially-observed stochastic differential equations 47th IEEE Conference on Decision and Control, pp. 4867-4872, 2008 Carsten Hartmann, Christof Schütte BibTeX
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Dimension Reduction for Time Series with Hidden Phase Transitions and Economic Applications Adv. Data Anal. Class., submitted, 2008 Illia Horenko, Christof Schütte BibTeX
Likelihood-Based Estimation of Multidimensional Langevin Models and its Application to Biomolecular Dynamics Mult. Mod. Sim., 7(2), pp. 731-773, 2008 Illia Horenko, Christof Schütte BibTeX
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Macroscopic Dynamics of Complex Metastable Systems J. Appl. Dyn. Syst., 7(2), pp. 532-560, 2008 Illia Horenko, E. Dittmer, F. Lankas, J. Maddocks, Ph. Metzner, Christof Schütte BibTeX
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Sequential Change Point Detection in Molecular Dynamics Trajectories Journal of Multivariate Analysis, submitted, 2008 E. Meerbach, Christof Schütte BibTeX
Sparse Non-Gaussian Component Analysis IEEE Transactions on Information Theory, submitted, 2008 Elmar Diederichs, A. Juditski, V. Spokoiny, Christof Schütte BibTeX
Spielend lernen - ein Online-Computerspiel zur Moleküldynamik Didaktik der Physik ?, Lehmanns Media: Berlin, 2008 Ch. Gräfe, Christof Schütte, V. Nordmeier BibTeX
2007
A network-based approach to biomolecular dynamics From Computational Biophysics to Systems Biology (CBSB07). Editors, Vol.NIC Series 36, 2007 Frank Noé, J. Smith, Christof Schütte BibTeX
Comment on Two Distinct Notions of Free Energy Physica D, 228(1), pp. 59-63, 2007 Carsten Hartmann, Christof Schütte BibTeX
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Conformational Studies of UDP-GlcNAc in Environments of Increasing Complexity From Computational Biophysics to Systems Biology, U. Hansmann, J. Meinke, S. Mohanty, O. Zimmermann (Eds.), pp. 145-148, Vol.36, NIC Series, 2007 M. Held, E. Meerbach, S. Hinderlich, W. Reutter, Christof Schütte BibTeX
Data-based Parameter Estimation of Generalized Multidimensional Langevin Processes Phys. Rev. E, 76(01), p. 016706, 2007 Illia Horenko, Carsten Hartmann, Christof Schütte, Frank Noé BibTeX
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Discrimination of Dynamical System Models for Biological and Chemical Processes J. Comp. Chem., 28(8), pp. 1384-1399, 2007 S. Lorenz, Elmar Diederichs, R. Telgmann, Christof Schütte BibTeX
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Generator Estimation of Markov Jump Processes J. Comp. Phys., 227(1), pp. 353-375, 2007 Ph. Metzner, E. Dittmer, Tobias Jahnke, Christof Schütte BibTeX
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Generator Estimation of Markov Jump Processes Based on Incomplete Observations Nonequidistant in Time Phys. Rev. E, 76(06), p. 066702, 2007 Ph. Metzner, Illia Horenko, Christof Schütte BibTeX
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Hierarchical Analysis of Conformational Dynamics in Biomolecules J. Chem. Phys., 126(15), p. 155102, 2007 Frank Noé, Illia Horenko, Christof Schütte, J. Smith BibTeX
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Identification of Biomolecular Conformations from Incomplete Torsion Angle Observations by Hidden Markov Models J. Comp. Chem., 28(15), pp. 2453-2464, 2007 Alexander Fischer, S. Waldhausen, Illia Horenko, E. Meerbach, Christof Schütte BibTeX
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Metastable Conformational Structure and Dynamics Analysis and Control of Ultrafast Photoinduced Reactions, O. Kühn, L. Wöste (Eds.), Springer: Berlin, pp. 796-806, 2007 E. Meerbach, Christof Schütte, Illia Horenko, Burkhard Schmidt BibTeX
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2006
Automated Model Reduction for Complex Systems exhibiting Metastability Mult. Mod. Sim., 5(3), pp. 802-827, 2006 Illia Horenko, E. Dittmer, Alexander Fischer, Christof Schütte BibTeX
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Beating the Noise Lecture Notes in Computer Science, Vol.4216, pp. 119-128, 2006 Tim Conrad, Alexander Benedikt Leichtle, Andre Hagehülsmann, Elmar Diederichs, Sven Baumann, Joachim Thiery, Christof Schütte BibTeX
Conditional Averaging for Diffusive Fast-Slow Systems Analysis, Modeling and Simulation of Multiscale Problems, A. Mielke (Ed.), pp. 647-682, 2006 J. Walter, Christof Schütte BibTeX
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Graph Algorithms for Dynamical Systems Analysis, Modeling and Simulation of Multiscale Problems, A. Mielke (Ed.), pp. 619-645, 2006 M. Dellnitz, M. Molo, Ph. Metzner, R. Preis, Christof Schütte BibTeX
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Illustration of Transition Path Theory on a Collection of Simple Examples J. Chem. Phys., 125(8), p. 084110, 2006 Ph. Metzner, Christof Schütte, E. Vanden-Eijnden BibTeX
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Multiscale Modelling in Molecular Dynamics Computer Simulations in Condensed Matter, Mauro Ferrario, Giovanni Ciccotti, Kurt Binder (Eds.), pp. 475-497, Vol.703, Lecture Notes in Physics, 2006 E. Meerbach, E. Dittmer, Illia Horenko, Christof Schütte BibTeX
Set-oriented dimension reduction: Localizing principal component analysis via hidden Markov models Computational Life Sciences II, Vol.4216, pp. 98-115, Springer, 2006 Illia Horenko, Johannes Schmidt-Ehrenberg, Christof Schütte BibTeX
Set-oriented dimension reduction: Localizing principal component analysis via hidden Markov models Computational Life Sciences II: Second International Symposium CompLife 2006, Cambridge (UK), Sept. 2006, Michael R. Berthold, Robert C. Glen, Ingrid Fischer (Eds.), pp. 74-85, Vol.4216, Lecture Notes in Computer Science, 2006 Illia Horenko, Johannes Schmidt-Ehrenberg, Christof Schütte BibTeX
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2005
A Constrained Hybrid Monte-Carlo Algorithm and the Problem of Calculating the Free Energy in Several Variables Z. Angew. Math. Mech., 85(10), pp. 700-710, 2005 Carsten Hartmann, Christof Schütte BibTeX
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A Geometric Approach to Constrained Molecular Dynamics and Free Energy Comm. Math. Sci., 3(1), pp. 1-20, 2005 Carsten Hartmann, Christof Schütte BibTeX
Adaptive Approach for Non-Linear Sensitivity Analysis of Reaction Kinetics J. Comp. Chem., 26(9), pp. 941-948, 2005 Illia Horenko, S. Lorenz, Christof Schütte, Wilhelm Huisinga BibTeX
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Eigenvalue Bounds on Restrictions of Reversible Nearly Uncoupled Markov Chains Lin. Alg. Appl., Vol.398, pp. 141-160, 2005 E. Meerbach, Christof Schütte, Alexander Fischer BibTeX
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New Algorithms for Macromolecular Simulation C. Chipot, R. Elber, A. Laaksonen, Benedict Leimkuhler, A. Mark, T. Schlick, Christof Schütte, R. Skeel (Eds.), Springer, 2005 BibTeX
Nonadiabatic Effects on Peptide Vibrational Dynamics Induced by Conformational Changes J. Chem. Phys., 122(1), p. 014309, 2005 Jens Antony, Burkhard Schmidt, Christof Schütte BibTeX
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Reduced Stochastic Models for Complex Molecular Systems Comp. Vis. Sci., 9(2), pp. 89-102, 2005 Illia Horenko, E. Dittmer, Christof Schütte BibTeX
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Special Issue on Matrices and Mathematical Biology Lin. Alg. Appl., Vol.398, pp. 1-245, 2005 M. Dellnitz, M. Neumann, Christof Schütte BibTeX
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Uncoupling-Coupling Techniques for Metastable Dynamical Systems Domain Decomposition Methods in Science and Engineering, Ralf Kornhuber, Ronald H. W. Hoppe, J. PÃ\copyrightriaux, O. Pironneau, Olof Widlund, J. Xu (Eds.), pp. 115-129, Vol.40, Lecture Notes in Computational Science and Engineering, 2005 Christof Schütte, R. Forster, E. Meerbach, Alexander Fischer BibTeX
2004
An Averaging Principle for Fast Degrees of Freedom Exhibiting Long-Term Correlations Multiscale Model. Simul., 2(3), pp. 501-526, 2004 Christof Schütte, J. Walter, Carsten Hartmann, Wilhelm Huisinga BibTeX
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Averaging of Stochastic Differential Equations preprint, 2004 J. Walter, Christof Schütte, G. Pavliotis, Andrew Stuart BibTeX
Dominant Paths Between Almost Invariant Sets of Dynamical Systems preprint, 2004 R. Preis, M. Dellnitz, M. Hessel, Christof Schütte, E. Meerbach BibTeX
Fully Adaptive Propagation of the Quantum-Classical Liouville Equation J. Chem. Phys., 120(19), pp. 8913-8923, 2004 Illia Horenko, Martin Weiser, Burkhard Schmidt, Christof Schütte BibTeX
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Molecular Conformation Dynamics and Computational Drug Design Applied Mathematics Entering the 21st Century, James Hill, Ross Moore (Eds.), pp. 91-119, proceedings in Applied Mathematics, 2004 (preprint available as ZIB-Report 03-20) Peter Deuflhard, Christof Schütte PDF (ZIB-Report)
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Molecular Conformation Dynamics and Computational Drug Design Applied Mathematics Entering the 21st Century, James Hill, Ross Moore (Eds.), pp. 91-119, Vol.116, Proceedings in Applied Mathematics, 2004 (preprint available as ZIB-Report 03-20) Peter Deuflhard, Christof Schütte PDF (ZIB-Report)
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Phase Transitions and Metastability in Markovian and Molecular Systems Ann. Appl. Prob., 14(1), pp. 419-458, 2004 Wilhelm Huisinga, S. Meyn, Christof Schütte BibTeX
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2003
Biomolecular Conformations can be Identified as Metastable Sets of Molecular Dynamics Special Volume, P. Ciarlet, Claude Le Bris (Eds.), pp. 699-744, Vol.X, Handbook of Numerical Analysis, 2003 Christof Schütte, Wilhelm Huisinga BibTeX
Extracting Macroscopic Stochastic Dynamics Comm. Pure Appl. Math., 56(2), pp. 234-269, 2003 Wilhelm Huisinga, Christof Schütte, Andrew Stuart BibTeX
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Metastability of Diffusion Processes Nonlinear Stochastic Dynamics, N. Namachchivaya, Y. Lin (Eds.), pp. 71-81, Vol.110, Solid Mechanics and Its Applications, 2003 Christof Schütte, Wilhelm Huisinga, S. Meyn BibTeX
2002
Hierarchical Uncoupling-Coupling of Metastable Conformations Computational Methods for Macromolecules, T. Schlick, H. Gan (Eds.), pp. 235-259, Lecture Notes in Computational Science and Engineering, 2002 (preprint available as ZIB-Report 01-03) Alexander Fischer, Christof Schütte, Peter Deuflhard, Frank Cordes PDF (ZIB-Report)
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Hierarchical Uncoupling-Coupling of Metastable Conformations Computational Methods for Macromolecules, T. Schlick, H. Gan (Eds.), pp. 235-259, Vol.24, Lecture Notes in Computational Science and Engineering, 2002 (preprint available as ZIB-Report 01-03) Alexander Fischer, Christof Schütte, Peter Deuflhard, Frank Cordes PDF (ZIB-Report)
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Multidimensional Classical Liouville Dynamics with Quantum Initial Conditions J. Chem. Phys., 117(10), pp. 4643-4650, 2002 Illia Horenko, Burkhard Schmidt, Christof Schütte BibTeX
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Quantum-Classical Liouville Approach to Molecular Dynamics J. Chem. Phys., 117(24), pp. 11075-11088, 2002 Illia Horenko, Ch. Salzmann, Burkhard Schmidt, Christof Schütte BibTeX
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2001
A Theoretical Model for Molecules Interacting with Intense Laser Pulses J. Chem. Phys., 115(13), pp. 5733-5743, 2001 Illia Horenko, Burkhard Schmidt, Christof Schütte BibTeX
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Transfer Operator Approach to Conformational Dynamics in Biomolecular Systems Ergodic Theory, Analysis, and Efficient Simulation of Dynamical Systems, B. Fiedler (Ed.), pp. 191-223, 2001 (preprint available as ZIB-Report SC-99-36) Christof Schütte, Wilhelm Huisinga, Peter Deuflhard PDF (ZIB-Report)
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Transfer operator approach to conformational dynamics in biomolecular systems Ergodic theory, analysis, and efficient simulation of dynamical systems, Bernold Fiedler (Ed.), Berlin: Springer, pp. 191-223, 2001 (preprint available as ZIB-Report SC-99-36) Christof Schütte, Wilhelm Huisinga, Peter Deuflhard PDF (ZIB-Report)
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2000
Biomolecular Conformations as Metastable Sets of Markov Chains Proceedings of the 38th Annual Allerton Conference on Communication, Control, and Computing, Monticello, Illinoins/USA, R. Sreenivas, D. Jones (Eds.), pp. 1106-1115, 2000 Christof Schütte, Wilhelm Huisinga BibTeX
Identification of Almost Invariant Aggregates in Reversible Nearly Uncoupled Markov Chains Lin. Alg. Appl., Vol.315, pp. 39-59, 2000 (preprint available as ZIB-Report SC-98-03) Peter Deuflhard, Wilhelm Huisinga, Alexander Fischer, Christof Schütte PDF (ZIB-Report)
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Identification of Almost Invariant Aggregates in Reversible Nearly Uncoupled Markov Chains Lin. Alg. Appl., 315(1-3), pp. 39-59, 2000 (preprint available as ZIB-Report SC-98-03) Peter Deuflhard, Wilhelm Huisinga, Alexander Fischer, Christof Schütte PDF (ZIB-Report)
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On Conformational Dynamics induced by Langevin Processes Equadiff 99, B. Fiedler, K. Grger, Jürgen Sprekels (Eds.), pp. 1247-1262, Vol.2, Proceedings of the International Conference on Differential Equations, 2000 (preprint available as ZIB-Report SC-99-25) Christof Schütte, Wilhelm Huisinga PDF (ZIB-Report)
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On Dynamical Transitions between Conformational Ensembles Molecular Dynamics on Parallel Computers, R. Esser, P. Grassberger, J. Grotendorst, M. Lewerenz (Eds.), pp. 32-45, 2000 Christof Schütte, Frank Cordes BibTeX
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1999
A Direct Approach to Conformational Dynamics Based on Hybrid Monte Carlo J. Comput. Phys., Vol.151, pp. 146-168, 1999 (preprint available as ZIB-Report SC-98-45) Christof Schütte, Alexander Fischer, Wilhelm Huisinga, Peter Deuflhard PDF (ZIB-Report)
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A Direct Approach to Conformational Dynamics based on Hybrid Monte Carlo J. Comp. Phys, 151(1), pp. 146-168, 1999 (preprint available as ZIB-Report SC-98-45) Christof Schütte, Alexander Fischer, Wilhelm Huisinga, Peter Deuflhard PDF (ZIB-Report)
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Adaptive Accuracy Control for Car-Parrinello Simulations Num. Math., 83(2), pp. 179-186, 1999 Folkmar A. Bornemann, Christof Schütte BibTeX
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Approximation Properties and Limits of the Quantum-Classical Molecular Dynamics Model Computational Molecular Dynamics, Peter Deuflhard, J. Hermans, Benedict Leimkuhler, A. Marks, Sebastian Reich, R. Skeel (Eds.), pp. 380-395, Vol.4, Lecture Notes in Computational Science and Engineering, 1999 (preprint available as ZIB-Report SC-97-41) Christof Schütte, Folkmar A. Bornemann PDF (ZIB-Report)
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Computation of Essential Molecular Dynamics by Subdivision Techniques Computational Molecular Dynamics, Peter Deuflhard, J. Hermans, Benedict Leimkuhler, A. Marks, Sebastian Reich, R. Skeel (Eds.), pp. 98-115, Vol.4, Lecture Notes in Computational Science and Engineering, 1999 Peter Deuflhard, M. Dellnitz, Oliver Junge, Christof Schütte BibTeX
Conformational Dynamics preprint, 1999 (preprint available as ZIB-Report SC-99-18) Christof Schütte PDF (ZIB-Report)
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From Simulation Data to Conformational Ensembles J. Comp. Chem., 20(16), pp. 1760-1774, 1999 Wilhelm Huisinga, Christoph Best, Rainer Roitzsch, Christof Schütte, Frank Cordes BibTeX
From Simulation Data to Conformational Ensembles J. Comp. Chem., 20(16), pp. 1760-1774, 1999 (preprint available as ZIB-Report SC-98-36) Wilhelm Huisinga, Christoph Best, Rainer Roitzsch, Christof Schütte, Frank Cordes PDF (ZIB-Report)
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Hybrid Monte Carlo with adaptive temperature choice Comp. Phys. Comm., Vol.121, pp. 37-39, 1999 Alexander Fischer, Frank Cordes, Christof Schütte BibTeX
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Identification of Molecular Conformations via Statistical Analysis of Simulation Data Comp. Chem., Vol.20, pp. 1760-1774, 1999 (preprint available as ZIB-Report SC-98-36) Wilhelm Huisinga, Christoph Best, Frank Cordes, Rainer Roitzsch, Christof Schütte PDF (ZIB-Report)
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Konformationsdynamik. Mathematischer Entwurf hochspezifischer Biomoleküle In: D. Hömberg (ed.), 8. Veranstaltungsreihe Forschungspolitische Dialoge in Berlin: Angewandte Mathematik - die verborgene Schlüsseltechnologie, 30. April 1999, Konrad-Zuse-Zentrum Berlin, pp. 30-34, 1999 Peter Deuflhard, Christof Schütte, Frank Cordes, L. Müller-Kurth BibTeX
Nonadiabatic Effects in Quantum-Classical Molecular Dynamics Scientific Computing in Chemical Engineering II, F. Keil, W. Mackens, H. Voss, J. Werther (Eds.), pp. 42-56, 1999 (preprint available as ZIB-Report SC-98-38) Christof Schütte, Peter Nettesheim PDF (ZIB-Report)
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Numerical Integrators for Quantum-Classical Molecular Dynamics Computational Molecular Dynamics, Peter Deuflhard, J. Hermans, Benedict Leimkuhler, A. Marks, Sebastian Reich, R. Skeel (Eds.), pp. 396-411, Vol.4, Lecture Notes in Computational Science and Engineering, 1999 (preprint available as ZIB-Report SC-97-42) Peter Nettesheim, Christof Schütte PDF (ZIB-Report)
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On the Singular Limit of the Quantum-Classical Molecular Dynamics Model J. Appl. Math., 59(4), pp. 1208-1224, 1999 (preprint available as ZIB-Report SC-97-07) Folkmar A. Bornemann, Christof Schütte PDF (ZIB-Report)
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Partial Wigner transforms and the quantum-classical Liouville equation Doctoral thesis, 1999 (preprint available as ZIB-Report SC-99-10) Christof Schütte PDF (ZIB-Report)
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1998
A Hybrid Monte Carlo Method for Essential Molecular Dynamics ZIB-Report SC-98-04 (A compl. rev. vers. appeared under the title: " A Direct Approach to Conformational Dynamics Based on Hybrid Monte Carlo" in: J. Comput. Phys. 151 (1999) 146-168) Christof Schütte, Alexander Fischer, Wilhelm Huisinga, Peter Deuflhard PDF
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A mathematical investigation of the Car-Parrinello Method Num. Math., 78(3), pp. 359-376, 1998 (preprint available as ZIB-Report SC-96-19) Folkmar A. Bornemann, Christof Schütte PDF (ZIB-Report)
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Computation of essential molecular dynamics by subdivision techniques Computational molecular dynamics, Peter Deuflhard (Ed.), Berlin: Springer., pp. 98-115, 1998 Peter Deuflhard, M. Dellnitz, Oliver Junge, Christof Schütte BibTeX
Hybrid Monte Carlo with Adaptive Temperature in Mixed–Canonical Ensemble: Efficient conformational analysis of RNA J. Comp. Chem., 19(15), pp. 1689-1697, 1998 Alexander Fischer, Frank Cordes, Christof Schütte BibTeX
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Hybrid Monte Carlo with adaptive temperature in mixed-canonical ensemble J. Comp. Chem., 19(15), pp. 1689-1697, 1998 Alexander Fischer, Frank Cordes, Christof Schütte BibTeX
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1997
Homogenization Approach to Smoothed Molecular Dynamics Nonlinear Analysis, 30(3), pp. 1805-1814, 1997 (preprint available as ZIB-Report SC-96-31) Christof Schütte, Folkmar A. Bornemann PDF (ZIB-Report)
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Homogenization of Hamiltonian Systems with a Strong Constraining Potential Physica D, 102(1-2), pp. 57-77, 1997 Folkmar A. Bornemann, Christof Schütte BibTeX
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Hybrid Monte Carlo with Adaptive Temperature in a Mixed-Canonical Ensemble: Efficient Conformational Analysis of RNA ZIB-Report SC-97-67 (Appeared in: Journal of Computational Chemistry Vol. 19, No. 15 (1998) pp. 1689-1697) Alexander Fischer, Frank Cordes, Christof Schütte PDF
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1996
Adaptive Accuracy Control for Microcanonical Car-Parrinello Simulations ZIB-Report SC-96-20 (Appeared under the title: "An adaptive accuracy control of Car-Parrinello simulations" in: Numer. Math. 83 (2) 179-186 (1999)) Folkmar A. Bornemann, Christof Schütte PDF
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An Explicit and Symplectic Integrator for Quantum-Classical Molecular Dynamics Chem. Phys. Lett., 256(6), pp. 581-588, 1996 (preprint available as ) Peter Nettesheim, Folkmar A. Bornemann, Burkhard Schmidt, Christof Schütte BibTeX
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Chebyshev-Approximation for Wavepacket-Dynamics preprint, 1996 (preprint available as ZIB-Report SC-96-47) Peter Nettesheim, Wilhelm Huisinga, Christof Schütte PDF (ZIB-Report)
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Computation of Essential Molecular Dynamics by Subdivision Techniques I: Basic Concept ZIB-Report SC-96-45 (Appeared in: P. Deuflhard, J. Hermans, B. Leimkuhler, A.E. Mark, S. Reich, R.D. Skeel (eds.), Computational Molecular Dynamics: Challenges, Methods, Ideas. Lecture Notes in Computational Science and Engineering, 4, Springer-Verlag, 98-115, 1998) Peter Deuflhard, Michael Dellnitz, Oliver Junge, Christof Schütte PDF
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Quantum-classical molecular dynamics as an approximation to full quantum dynamics J. Chem. Phys., 105(3), pp. 1074-1083, 1996 (preprint available as ZIB-Report SC-95-26) Folkmar A. Bornemann, Peter Nettesheim, Christof Schütte PDF (ZIB-Report)
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1995
A Mathematical Approach to Smoothed Molecular Dynamics: Correcting Potentials for Freezing Bond Angles ZIB-Report SC-95-30 (Appeared under the title ''Homogenization Approach to Smoothed Molecular Dynamics'' in: Nonlinear Analysis, Theory, Methods and Appl. 30 (1997) 1805-1814) Folkmar A. Bornemann, Christof Schütte PDF
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Dynamics of Erbium-doped Waveguide Lasers preprint, 1995 (preprint available as ZIB-Report SC-95-19) Christof Schütte, Gerhard Zumbusch, Ralf Brinkmann PDF (ZIB-Report)
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Homogenization of Highly Oscillatory Hamiltonian Systems ZIB-Report SC-95-39 (Appeared under the title: Homogenization of Hamiltonian Systems with a Strong Constraining Potential in: Physica D 102 (1997) 57-77) Folkmar A. Bornemann, Christof Schütte PDF
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Smoothed Molecular Dynamics for Thermally Embedded Systems 1995 (preprint available as ZIB-Report SC-95-14) Christof Schütte PDF (ZIB-Report)
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Theoretical Modeling of Relaxation Oscillations in Er-Doped Wave-Guide Lasers J. Lightw. Techn., 13(1), pp. 14-23, 1995 Christof Schütte, Manfred Dinand BibTeX
1994
A Quasiresonant Smoothing Algorithm for Solving Large Highly Differential Equations from Quantum Chemistry. Doctoral thesis, 1994 Christof Schütte PDF
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Overtone State-Selective Isomerization by a Series of Picosecond Infrared Laser Pulses - Model Simulations for Be2H3D Isr. J. Chem., 34(1), pp. 115-125, 1994 Jörn Manz, G. Paramonov, M. Polasek, Christof Schütte BibTeX
1993
A Quasiresonant Smoothing Algorithm for the Fast Analysis of Selective Vibrational Excitation Impact of Computing in Sci. Eng., 5(3), pp. 176-200, 1993 (preprint available as ZIB-Report SC-93-10) Christof Schütte PDF (ZIB-Report)
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Numerical Simulation of Relaxation Oscillations of Waveguide-Lasers. ZIB-Report SC-93-14 (Has been included in: Dinand, M.; Schütte, C.: Theoretical Modelling of Relaxation Oscillations in Er-doped Waveguide-Lasers. J. Lightw. Tech. 13, 1995) Christof Schütte, Andreas Hohmann, Manfred Dinand PDF
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1992
Quantum Theory with Discrete Spectra and Countable Systems of Differential Equations - A Numerical Treatment of Raman Spectroscopy. preprint, 1992 (preprint available as ZIB-Report SC-92-07) Christof Schütte, Michael Wulkow PDF (ZIB-Report)
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