Christof Schütte

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Markov Control Processes with Rare State Observation

Stefanie Winkelmann, Christof Schütte, Max von Kleist, 2012 .

A Quasiresonant Smoothing Algorithm for the Fast Analysis of Selective Vibrational Excitation

Christof Schütte, C. Schütte, 1993, IMPACT Comput. Sci. Eng..

Solving the master equation without kinetic Monte Carlo: Tensor train approximations for a CO oxidation model

Christof Schütte, Patrick Gelß, Sebastian Matera, 2016, J. Comput. Phys..

Kernel autocovariance operators of stationary processes: Estimation and convergence pdf

Stefan Klus, Christof Schütte, Mattes Mollenhauer, 2020, ArXiv.

Likelihood-Based Estimation of Multidimensional Langevin Models and Its Application to Biomolecular Dynamics

Illia Horenko, Christof Schütte, I. Horenko, 2008, Multiscale Model. Simul..

Sequential Change Point Detection in Molecular Dynamics Trajectories

Christof Schütte, Eike Meerbach, Juan C. Latorre, 2012, Multiscale Model. Simul..

Biomolecular Conformations can be Identified as Metastable Sets of Molecular Dynamics

Wilhelm Huisinga, Christof Schütte, C. Schütte, 2003 .

Adaptive Resolution Simulation (AdResS): A Smooth Thermodynamic and Structural Transition from Atomistic to Coarse Grained Resolution and Vice Versa in a Grand Canonical Fashion.

Christof Schütte, Han Wang, Luigi Delle Site, 2012, Journal of chemical theory and computation.

A kernel-based approach to molecular conformation analysis

Stefan Klus, Ingmar Schuster, Christof Schütte, 2018, The Journal of chemical physics.

Advanced mathematical modeling in systems biology

Alexander Bockmayr, Peter Deuflhard, Heike Siebert, 2014 .

Nearest-neighbor interaction systems in the tensor-train format

Stefan Klus, Christof Schütte, Patrick Gelß, 2016, J. Comput. Phys..

New methods: general discussion.

Sharon Hammes-Schiffer, Georg Menzl, Christoph Dellago, 2016, Faraday discussions.

HIV-1 Polymerase Inhibition by Nucleoside Analogs: Cellular- and Kinetic Parameters of Efficacy, Susceptibility and Resistance Selection

Christof Schütte, Max von Kleist, Philipp Metzner, 2012, PLoS Comput. Biol..

Characterization of Rare Events in Molecular Dynamics

Carsten Hartmann, Christof Schütte, Ralf Banisch, 2013, Entropy.

Hybrid Monte Carlo with adaptive temperature in mixed-canonical ensemble: Efficient conformational analysis of RNA

Alexander Fischer, Christof Schütte, Frank Cordes, 1998, J. Comput. Chem..

Cycle-flow–based module detection in directed recurrence networks pdf

Christof Schütte, Ralf Banisch, Nataša Djurdjevac Conrad, 2014, ArXiv.

Optimal Fuzzy Aggregation of Networks

Eric Vanden-Eijnden, Christof Schütte, Marco Sarich, 2010, Multiscale Model. Simul..

Computation of Essential Molecular Dynamics by Subdivision Techniques

Michael Dellnitz, Christof Schütte, Oliver Junge, 1996, Computational Molecular Dynamics.

Modularity of Directed Networks: Cycle Decomposition Approach pdf

Christof Schütte, Ralf Banisch, Natasa Djurdjevac Conrad, 2014, ArXiv.

Free energy computation by controlled Langevin dynamics

Carsten Hartmann, Christof Schütte, Juan C. Latorre, 2010, ICCS.

Modularity revisited: A novel dynamics-based concept for decomposing complex networks

Christof Schütte, Sharon Bruckner, Tim Conrad, 2014 .

On the Singular Limit of the Quantum-Classical Molecular Dynamics Model

Folkmar A. Bornemann, Christof Schütte, C. Schütte, 1999, SIAM J. Appl. Math..

Approximation Properties and Limits of the Quantum-Classical Molecular Dynamics Model

Christof Schütte, Folkmar Bornemann, C. Schütte, 1999, Computational Molecular Dynamics.

From simulation data to conformational ensembles: Structure and dynamics‐based methods

Wilhelm Huisinga, Christof Schütte, Frank Cordes, 1999 .

Data-driven computation of molecular reaction coordinates.

Christof Schütte, Andreas Bittracher, Ralf Banisch, 2017, The Journal of chemical physics.

Set-Oriented Dimension Reduction: Localizing Principal Component Analysis Via Hidden Markov Models

Illia Horenko, Christof Schütte, Johannes Schmidt-Ehrenberg, 2006, CompLife.

Hybrid models for chemical reaction networks: Multiscale theory and application to gene regulatory systems.

Stefanie Winkelmann, Christof Schütte, C. Schütte, 2017, The Journal of chemical physics.

On the Numerical Accuracy of Ewald, Smooth Particle Mesh Ewald, and Staggered Mesh Ewald Methods for Correlated Molecular Systems.

Pingwen Zhang, Christof Schütte, Han Wang, 2012, Journal of chemical theory and computation.

Metastability and Markov State Models in Molecular Dynamics Modeling, Analysis

Christof Schütte, Marco Sarich, C. Schütte, 2016 .

Molecular Dynamics vs. Stochastic Processes: Are We Heading Anywhere?

Christof Schütte, Giovanni Ciccotti, Mauro Ferrario, 2018, Entropy.

EMT network-based feature selection improves prognosis prediction in lung adenocarcinoma

Christof Schütte, Tim Conrad, Borong Shao, 2018 .

Logical-continuous modelling of post-translationally regulated bistability of curli fiber expression in Escherichia coli

Heike Siebert, Christof Schütte, Max von Kleist, 2015, BMC Systems Biology.

On the Approximation Quality of Markov State Models

Frank Noé, Christof Schütte, Marco Sarich, 2010, Multiscale Model. Simul..

Sparse Proteomics Analysis – a compressed sensing-based approach for feature selection and classification of high-dimensional proteomics mass spectrometry data

Gitta Kutyniok, Jan Vybíral, Christof Schütte, 2015, BMC Bioinformatics.

Human mobility and innovation spreading in ancient times: a stochastic agent-based simulation approach

Stefanie Winkelmann, Christof Schütte, Natasa Djurdjevac Conrad, 2018, EPJ Data Science.

From simulation data to conformational ensembles: Structure and dynamics‐based methods

Wilhelm Huisinga, Christof Schütte, Frank Cordes, 1999, J. Comput. Chem..

An Averaging Principle for Fast Degrees of Freedom Exhibiting Long-Term Correlations

Wilhelm Huisinga, Carsten Hartmann, Christof Schütte, 2004, Multiscale Model. Simul..

Simulation, identification and statistical variation in cardiovascular analysis (SISCA) - A software framework for multi-compartment lumped modeling

Christof Schütte, Leonid Goubergrits, Rudolf Huttary, 2017, Comput. Biol. Medicine.

Beating the Noise: New Statistical Methods for Detecting Signals in MALDI-TOF Spectra Below Noise Level

Christof Schütte, Joachim Thiery, Tim O. F. Conrad, 2006, CompLife.

Markov models of molecular kinetics: generation and validation.

Frank Noé, Bettina Keller, Martin Held, 2011, The Journal of chemical physics.

Design of functional molecules

Frank Noé, Marcus Weber, Peter Deuflhard, 2014 .

Automated Generation of Reduced Stochastic Weather Models I: Simultaneous Dimension and Model Reduction for Time Series Analysis

Illia Horenko, Christof Schütte, Rupert Klein, 2008, Multiscale Model. Simul..

Macroscopic Dynamics of Complex Metastable Systems: Theory, Algorithms, and Application to B-DNA

Illia Horenko, Christof Schütte, Philipp Metzner, 2008, SIAM J. Appl. Dyn. Syst..

Hybrid Stochastic-Deterministic Solution of the Chemical Master Equation

Wilhelm Huisinga, Christof Schütte, Juan C. Latorre, 2012, Multiscale Model. Simul..

Stochastic Dynamics in Computational Biology

Stefanie Winkelmann, Christof Schütte, Stefanie Winkelmann, 2019 .

Applications of the Cross-Entropy Method to Importance Sampling and Optimal Control of Diffusions

Han Wang, Marcus Weber, Carsten Hartmann, 2014, SIAM J. Sci. Comput..

Data-Driven Model Reduction and Transfer Operator Approximation

Hao Wu, Frank Noé, Feliks Nüske, 2017, J. Nonlinear Sci..

Balancing of partially-observed stochastic differential equations

Carsten Hartmann, Christof Schütte, C. Schütte, 2008, 2008 47th IEEE Conference on Decision and Control.

Solution of the chemical master equation by radial basis functions approximation with interface tracking

Susanna Röblitz, Christof Schütte, Ivan Kryven, 2015, BMC Systems Biology.

Optimal Data-Driven Estimation of Generalized Markov State Models for Non-Equilibrium Dynamics

Hao Wu, Frank Noé, Christof Schütte, 2018, Comput..

Discrimination of dynamical system models for biological and chemical processes

Christof Schütte, Sönke Lorenz, Elmar Diederichs, 2007, J. Comput. Chem..

Optimal control of molecular dynamics using Markov state models

Carsten Hartmann, Stefanie Winkelmann, Christof Schütte, 2012, Math. Program..

A Multiscale Perturbation Expansion Approach for Markov State Modeling of Nonstationary Molecular Dynamics

Christof Schütte, Péter Koltai, 2018, Multiscale Model. Simul..

Balanced Truncation of Linear Second-Order Systems: A Hamiltonian Approach

Carsten Hartmann, Christof Schütte, Valentina-Mira Vulcanov, 2010, Multiscale Model. Simul..

Automated Model Reduction for Complex Systems Exhibiting Metastability

Alexander Fischer, Illia Horenko, Christof Schütte, 2006, Multiscale Model. Simul..

Adaptive approach for nonlinear sensitivity analysis of reaction kinetics

Wilhelm Huisinga, Illia Horenko, Christof Schütte, 2005, J. Comput. Chem..

Transfer operators and generators

Christof Schütte, Marco Sarich, 2013 .

On metastability and Markov state models for non-stationary molecular dynamics.

Giovanni Ciccotti, Christof Schütte, Péter Koltai, 2016, The Journal of chemical physics.

Markov model theory.

Christof Schütte, Jan-Hendrik Prinz, Marco Sarich, 2014, Advances in experimental medicine and biology.

Reliable Approximation of Long Relaxation Timescales in Molecular Dynamics

Wei Zhang, Christof Schütte, Wei Zhang, 2017, Entropy.

Generator estimation of Markov jump processes

Christof Schütte, Tobias Jahnke, Philipp Metzner, 2007, J. Comput. Phys..

Identification of biomolecular conformations from incomplete torsion angle observations by hidden markov models

Alexander Fischer, Illia Horenko, Christof Schütte, 2007, J. Comput. Chem..

A method of operating a signal device

Christof Schütte, Illia Horenko, 2007 .

Building Markov State Models for Periodically Driven Non-Equilibrium Systems.

Christof Schütte, Han Wang, C. Schütte, 2015, Journal of chemical theory and computation.

Estimating the Eigenvalue Error of Markov State Models

Christof Schütte, Marco Sarich, Natasa Djurdjevac Conrad, 2012, Multiscale Model. Simul..

Transition Path Theory for Markov Jump Processes

Eric Vanden-Eijnden, Christof Schütte, Philipp Metzner, 2009, Multiscale Model. Simul..

On Metastable Conformational Analysis of Nonequilibrium Biomolecular Time Series

Illia Horenko, Christof Schütte, I. Horenko, 2010, Multiscale Model. Simul..

Set-free Markov state model building.

Marcus Weber, Christof Schütte, Konstantin Fackeldey, 2017, The Journal of chemical physics.

Sparse Non-Gaussian Component Analysis

Christof Schütte, Anatoli B. Juditsky, Vladimir G. Spokoiny, 2010, IEEE Transactions on Information Theory.

Prior estimation and Bayesian inference from large cohort data sets

Susanna Röblitz, Christof Schütte, Ilja Klebanov, 2016 .

Single Cell Tracking in Phase-Contrast Microscopy

Christof Schütte, Steffen Prohaska, Marc Osterland, 2015 .

Markov state models based on milestoning.

Frank Noé, Eric Vanden-Eijnden, Christof Schütte, 2011, The Journal of chemical physics.

Biological systems: Applications and perspectives

Illia Horenko, Christof Schütte, Delmar S. Larsen, 2007, Analysis and Control of Ultrafast Photoinduced Reactions.

Learning Chemical Reaction Networks from Trajectory Data

Stefan Klus, Wei Zhang, Christof Schütte, 2019, SIAM J. Appl. Dyn. Syst..

Die Graduiertenschule Berlin Mathematical School

Günter M. Ziegler, Christof Schütte, Jürg Kramer, 2006 .

Numerical Integrators for Quantum-Classical Molecular Dynamics

Christof Schütte, Peter Nettesheim, C. Schütte, 1999, Computational Molecular Dynamics.

Finding Dominant Structures of Nonreversible Markov Processes

Marcus Weber, Christof Schütte, Natasa Djurdjevac Conrad, 2016, Multiscale Model. Simul..

A probabilistic algorithm for aggregating vastly undersampled large Markov chains

Christof Schütte, Andreas Bittracher, C. Schütte, 2021 .

EMMA: A Software Package for Markov Model Building and Analysis.

Frank Noé, Christof Schütte, Antonia S J S Mey, 2012, Journal of chemical theory and computation.

Variational Characterization of Free Energy: Theory and Algorithms

Carsten Hartmann, Lorenz Richter, Christof Schütte, 2017, Entropy.

Markov State Models for Rare Events in Molecular Dynamics

Carsten Hartmann, Christof Schütte, Ralf Banisch, 2013, Entropy.

Linear response theory and optimal control for a molecular system under non-equilibrium conditions

Carsten Hartmann, Christof Schütte, Han Wang, 2013 .

A critical appraisal of Markov state models

Christof Schütte, Marco Sarich, C. Schütte, 2015 .

Some mathematical aspects of transfer operators

Christof Schütte, Marco Sarich, 2013 .

Adaptive accuracy control for Car-Parrinello simulations

Folkmar A. Bornemann, Christof Schütte, C. Schütte, 1999, Numerische Mathematik.

Transition Manifolds of Complex Metastable Systems

Stefan Klus, Michael Dellnitz, Christof Schütte, 2017, J. Nonlinear Sci..

Markov Control with Rare State Observation

Stefanie Winkelmann, Christof Schütte, Max von Kleist, 2012 .

Simulation data: Data-driven model reduction of agent-based systems using the Koopman generator

Stefan Klus, Christof Schütte, Jan-Hendrik Niemann, 2021 .

Inferring gene regulatory networks from single-cell RNA-seq temporal snapshot data requires higher-order moments

Christof Schütte, Max von Kleist, Vikram Sunkara, 2021, Patterns.

Memory-Based Reduced Modelling and Data-Based Estimation of Opinion Spreading

Christof Schütte, Péter Koltai, Niklas Wulkow, 2021, J. Nonlinear Sci..

Markov Jump Processes: The Augmented Jump Chain (Adv. Theory Simul. 4/2021)

Christof Schütte, Marcus Weber, Alexander Sikorski, 2021 .

Exploring the locking stage of NFGAILS amyloid fibrillation via transition manifold analysis

Christof Schütte, Andreas Bittracher, Beate Koksch, 2021, The European Physical Journal B.

Feature space approximation for kernel-based supervised learning

Stefan Klus, Ingmar Schuster, Christof Schütte, 2021, Knowl. Based Syst..

Data-driven model reduction of agent-based systems using the Koopman generator

Stefan Klus, Christof Schütte, Jan-Hendrik Niemann, 2020, PloS one.

The Augmented Jump Chain

Christof Schütte, Marcus Weber, Alexander Sikorski, 2021 .

Homogenization of Highly Oscillatory Hamiltonian Systems

Christof Schütte, Folkmar Bornemann, 1995 .

Markov state models and molecular alchemy

Christof Schütte, Marcus Weber, Adam Nielsen, 2015 .

Smoothed Molecular Dynamics for Thermally Embedded Systems

Christof Schütte, C. Schütte, 1995 .

Reduced Stochastic Models for Complex Molecular Systems

Illia Horenko, Christof Schütte, Evelyn Dittmer, 2006 .

Homogenization approach to smoothed molecular dynamics

Christof Schütte, Folkmar Bornemann, C. Schütte, 1997 .

Data-based parameter estimation of generalized multidimensional Langevin processes.

Carsten Hartmann, Illia Horenko, Christof Schütte, 2007, Physical review. E, Statistical, nonlinear, and soft matter physics.

Uncoupling-Coupling Techniques for Metastable Dynamical Systems

Alexander Fischer, Christof Schütte, Ralf Forster, 2005 .

Dimension reduction by balanced truncation: application to light-induced control of open quantum systems.

Carsten Hartmann, Christof Schütte, C. Schütte, 2011, The Journal of chemical physics.

Exploring the Conformational Dynamics of Alanine Dipeptide in Solution Subjected to an External Electric Field: A Nonequilibrium Molecular Dynamics Simulation.

Giovanni Ciccotti, Christof Schütte, Luigi Delle Site, 2013, Journal of chemical theory and computation.

The spatiotemporal master equation: Approximation of reaction-diffusion dynamics via Markov state modeling.

Christof Schütte, Stefanie Winkelmann, C. Schütte, 2016, The Journal of chemical physics.

Markov Control Processes with Rare State Observation: Theory and Application to Treatment Scheduling in HIV-1

Christof Schütte, Max von Kleist, Stefanie Winkelmann, 2014 .

Partial Wigner transforms and the quantum-classical Liouville equation

Christof Schütte, C. Schütte, 1999 .

Error estimate of short-range force calculation in inhomogeneous molecular systems.

Pingwen Zhang, Christof Schütte, C. Schütte, 2012, Physical review. E, Statistical, nonlinear, and soft matter physics.

Conformation Dynamics ∗

Carsten Hartmann, Christof Schütte, Eike Meerbach, 2008 .

Mathematical modeling and sensitivity analysis of arterial anastomosis in arm arteries

Christof Schütte, C. Schütte, S. Bernhard, 2015 .

A constrained hybrid Monte‐Carlo algorithm and the problem of calculating the free energy in several variables

Carsten Hartmann, Christof Schütte, C. Schütte, 2005 .

An explicit and symplectic integrator for quantum-classical molecular dynamics

Christof Schütte, Folkmar Bornemann, Peter Nettesheim, 1996 .

Approximating Selected Non-dominant Timescales by Markov State Models

Christof Schütte, Marco Sarich, C. Schütte, 2012 .

Chemical potential of liquids and mixtures via adaptive resolution simulation.

Christof Schütte, Animesh Agarwal, Luigi Delle Site, 2013, The Journal of chemical physics.

Nonadiabatic effects on peptide vibrational dynamics induced by conformational changes.

Christof Schütte, C. Schütte, J. Antony, 2005, The Journal of chemical physics.

Random Walks on Complex Modular Networks

Christof Schütte, Tim Conrad, Natasa Djurdjevac, 2012 .

Conditional Averaging for Diffusive Fast-Slow Systems: A Sketch for Derivation

Christof Schütte, Jessika Walter, C. Schütte, 2006 .

Serum Peptidome Profiling Revealed Platelet Factor 4 as a Potential Discriminating Peptide Associated with Pancreatic Cancer

Christof Schütte, Joachim Thiery, Tim Conrad, 2009, Clinical Cancer Research.

Variational Bayesian Inference and Model Selection for the Stochastic Block Model with Irrelevant Vertices

Christof Schütte, Christian Tobias Willenbockel, C. Schütte, 2016 .

In Vitro HIV-1 Evolution in Response to Triple Reverse Transcriptase Inhibitors & In Silico Phenotypic Analysis

Christof Schütte, Robert W. Shafer, Max von Kleist, 2013, PloS one.

Observation uncertainty in reversible Markov chains.

Christof Schütte, Philipp Metzner, Marcus Weber, 2010, Physical review. E, Statistical, nonlinear, and soft matter physics.

A Variational Bayesian Algorithm for Clustering of Large and Complex Networks

Christof Schütte, Christian Tobias Willenbockel, C. Schütte, 2015 .

A mathematical investigation of the Car-Parrinello method

Christof Schütte, Folkmar Bornemann, C. Schütte, 1998 .

A Theoretical Model for Molecules Interacting with Intense Laser Pulses

Illia Horenko, Christof Schütte, I. Horenko, 2001 .

On Conformational Dynamics induced by Langevin Processes

Wilhelm Huisinga, Christof Schütte, C. Schütte, 2000 .

Multidimensional classical Liouville dynamics with quantum initial conditions

Illia Horenko, Christof Schütte, I. Horenko, 2002 .

A GEOMETRIC APPROACH TO CONSTRAINED MOLECULAR DYNAMICS AND FREE ENERGY

Carsten Hartmann, Christof Schütte, C. Schütte, 2005 .

Transfer Operator Approach to Conformational Dynamics in Biomolecular Systems

Peter Deuflhard, Wilhelm Huisinga, Christof Schütte, 2001 .

A Hybrid Monte Carlo Method for Essential Molecular Dynamics

Alexander Fischer, Peter Deuflhard, Wilhelm Huisinga, 1998 .

Optimal Treatment Strategies in the Context of ‘Treatment for Prevention’ against HIV-1 in Resource-Poor Settings

Christof Schütte, Sulav Duwal, Max von Kleist, 2015, PLoS computational biology.

Comment on two distinct notions of free energy

Carsten Hartmann, Christof Schütte, C. Schütte, 2007 .

Extracting macroscopic stochastic dynamics: Model problems

Wilhelm Huisinga, Andrew M. Stuart, Christof Schütte, 2003 .