Prof. Dr. Christof Schütte - Vizepräsident
URL: Personal Homepage
Zuse-Institut Berlin (ZIB)
Bereich Numerische Mathematik
Abteilung Numerische Analysis und Modellierung
Takustr. 7
D-14195 Berlin-Dahlem
Germany
Email: schuette
zib.de
Telefon: +49 30 84185 -101
Fax: +49 30 84185 -107
Raum: 4026
Bereich Numerische Mathematik
Abteilung Numerische Analysis und Modellierung
Takustr. 7
D-14195 Berlin-Dahlem
Germany
Email: schuette
zib.deTelefon: +49 30 84185 -101
Fax: +49 30 84185 -107
Raum: 4026
Publikationen
2013 |
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| H. Wang, C. Hartmann, Ch. Schütte, L. Delle Site | Grand-canonical-like molecular-dynamics simulations by using an adaptive-resolution technique | Phys. Rev. X, Vol. 3, p. 011018, 2013 | BibTex | RIS |
| M. Sarich, N. Djurdjevac, S. Bruckner, T. O. F. Conrad, Ch. Schütte | Modularity revisited: A novel dynamics-based concept for decomposing complex networks | Journal of Computational Dynamics, 2013 | BibTex | RIS |
2012 |
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| H. Wang, Ch. Schütte, L. Delle Site | 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., Vol. 8, No. 8, pp. 2878-2887, 2012 | BibTex | RIS |
| M. Sarich, Ch. Schütte | Approximating Selected Non-dominant Timescales by Markov State Models | Comm. Math. Sci., Vol. 10, No. 3, pp. 1001-1013, 2012 | BibTex | RIS |
| M. Senne, B. Trendelkamp-Schroer, A.S.J.S. Mey, Ch. Schütte, F. Noé | EMMA - A software package for Markov model building and analysis | Journal of Chemical Theory and Computation, Vol. 8, pp. 2223-2238, 2012 | BibTex | RIS |
| C. Hartmann, Ch. Schütte | Efficient rare event simulation by optimal nonequilibrium forcing | J. Stat. Mech. Theor. Exp., Vol. 2012, p. P11004, 2012 | BibTex | RIS |
| H. Wang, Ch. Schütte, P. Zhang | Error Estimate of Short-Range Force Calculation in the Inhomogeneous Molecular Systems | Phys. Rev. E, Vol. 86, No. 02, p. 026704, 2012 | BibTex | RIS |
| M. E. R. Weiss, F. Paulus, D. Steinhilber, A. Nikitin, R. Haag, Ch. Schütte | Estimating Kinetic Parameters for the Spontaneous Polymerization of Glycidol at Elevated Temperatures | MACROMOLECULAR THEORY and SIMULATIONS, Vol. 21, No. 7, pp. 470-481, 2012 | BibTex | RIS |
| N. Djurdjevac, M. Sarich, Ch. Schütte | Estimating the eigenvalue error of Markov State Models | Multiscale Modeling & Simulation, Vol. 10, No. 1, pp. 61-81, 2012 | BibTex | RIS |
| B. A. Rath, K. P. Yousef, D. K. Katzenstein, R. W. Shafer, Ch. Schütte, M. von Kleist, T. C. Merigan | HIV-1 Evolution in Response to Triple Reverse Transcriptase Inhibitor Induced Selective Pressure in vitro | PLoS ONE, Public Library of Science, 2012 | BibTex | RIS |
| S. Menz, J.C. Latorre, Ch. Schütte, W. Huisinga | Hybrid Stochastic?Deterministic Solution of the Chemical Master Equation | SIAM Interdisciplinary Journal Multiscale Modeling and Simulation (MMS), Vol. 10, No. 4, pp. 1232-1262, 2012 | BibTex | RIS |
| S. Aiche, K. Reinert, Ch. Schütte, D. Hildebrand, H. Schlüter, T. O. F. Conrad | Inferring Proteolytic Processes from Mass Spectrometry Time Series Data Using Degradation Graphs | PLoS ONE, Vol. 7, No. 7, p. e40656, Public Library of Science, 2012 | BibTex | RIS |
| S. Winkelmann, Ch. Schütte, M. von Kleist | Markov Control Processes with Rare State Observation: Theory and Application to Treatment Scheduling in HIV-1 | Communications in Mathematical Sciences, 2012 | BibTex | RIS |
| S. Winkelmann, Ch. Schütte, M. von Kleist | Markov Control with Rare State Observation: Sensitivity Analysis with Respect to Optimal Treatment Strategies against HIV-1 | International Journal of Biomathematics and Biostatistics, 2012 | BibTex | RIS |
| H. Wang, P. Zhang, Ch. Schütte | On the Numerical Accuracy of Ewald, Smooth Particle Mesh Ewald, and Staggered Mesh Ewald Methods for Correlated Molecular Systems | J. Chem. Theo. Comp., Vol. 8, No. 9, pp. 3243-3256, 2012 | BibTex | RIS |
| Ch. Schütte, S. Winkelmann, C. Hartmann | Optimal control of molecular dynamics using Markov state models | Math. Program. (Series B), Vol. 134, No. 1, pp. 259-282, 2012 | BibTex | RIS |
| S. Duwal, Ch. Schütte, M. von Kleist | Pharmacokinetics and Pharmacodynamics of the Reverse Transcriptase Inhibitor Tenofovir & Prophylactic Efficacy against HIV-1 Infection. | PLoS One, Vol. 7, No. 7, p. e40382, 2012 | BibTex | RIS |
| M. von Kleist, Ph. Metzner, R. Marquet, Ch. Schütte | Polymerase Inhibition by Nucleoside Analogs: Cellular- and Kinetic Parameters of Efficacy, Susceptibility and Resistance Selection | Plos Computational Biology, Vol. 8, No. 1, p. e1002359, 2012 | BibTex | RIS |
| N. Djurdjevac, S. Bruckner, T. O. F. Conrad, Ch. Schütte | Random Walks on Complex Modular Networks | Journal of Numerical Analysis, Industrial and Applied Mathematics, Vol. 6, No. 1-2, pp. 29-50, European Society of Computational Methods in Sciences and Engineering, 2012 | BibTex | RIS |
| M. Enciso, Ch. Schütte, L. Delle Site | pH-dependent coarse-grained model of peptides | Soft Matter, 2012 | BibTex | RIS |
2011 |
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| J.C. Latorre, Ph. Metzner, C. Hartmann, Ch. Schütte | A Structure-preserving numerical discretization of reversible diffusions | Commun. Math. Sci., Vol. 9, No. 4, pp. 1051-1072, 2011 | BibTex | RIS |
| B. Schäfer-Bung, C. Hartmann, B. Schmidt, Ch. Schütte | Dimension reduction by balanced truncation: Application to light-induced control of open quantum systems | J. Chem. Phys., Vol. 135, No. 1, p. 014112, 2011 | BibTex | RIS |
| M. von Kleist, S. Menz, H. Stocker, K. Arasteh, W. Huisinga, Ch. Schütte | HIV Quasispecies Dynamics during Pro-active Treatment Switching: Impact on Multi-Drug Resistance and Resistance Archiving in Latent Reservoirs | Plos One, Vol. 6, No. 3, p. e18204, Public Library of Science, 2011 | BibTex | RIS |
| Ch. Schütte, F. Noé, Jianfeng Lu, M. Sarich, E. Vanden-Eijnden | Markov State Models Based on Milestoning | J. Chem. Phys., Vol. 134, No. 20, p. 204105, 2011 | BibTex | RIS |
| J.-H. Prinz, H. Wu, M. Sarich, B. Keller, M. Fischbach, M. Held, J. D. Chodera, Ch. Schütte, F. Noé | Markov models of molecular kinetics: Generation and Validation | J. Chem. Phys., Vol. 134, p. 174105, 2011 | BibTex | RIS |
| M. Frank, M. von Kleist, A. Kunz, G. Harms, Ch. Schütte, Ch. Kloft | Quantifying the impact of nevirapine-based prophylaxis strategies to prevent mother-to-child transmission of HIV-1: A combined pharmacokinetic, pharmaco- and viral dynamic analysis to predict clinical outcomes | Antimicrob. Agents Chemother., Vol. 55, No. 12, pp. 5529-5540, 2011 | BibTex | RIS |
| S. Bernhard, K. Al Zoukra, Ch. Schütte | Statistical parameter estimation and signal classification in cardiovascular diagnosis | Modelling in Medicine and Biology, I. Knets, C. A. Brebbia, R. Miftahof, V. Kasyanov, V. Popov (Eds.), Vol. IX, No. 15, WIT Press: Southampton & Boston, 2011 | BibTex | RIS |
2010 |
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| Ch. Schütte, M. Wulkow | A Hybrid Galerkin?Monte-Carlo Approach to Higher-Dimensional Population Balances in Polymerization Kinetics | Macromol. React. Eng., Vol. 4, No. 9-10, pp. 562-577, 2010 | BibTex | RIS |
| C. Hartmann, V.-M. Vulcanov, Ch. Schütte | Balanced Truncation of Second Order Systems: a Hamiltonian approach | Multiscale Model. Simul., Vol. 8, No. 4, pp. 1348-1367, 2010 | BibTex | RIS |
| J.C. Latorre, C. Hartmann, Ch. Schütte | Free energy computation by controlled Langevin processes | Procedia Computer Science, Vol. 1, No. 1, pp. 1591-1600, 2010 | BibTex | RIS |
| S. Bernhard, K. Al Zoukra, Ch. Schütte | 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 | BibTex | RIS |
| O. Marsalek, T. Frigato, J. VandeVondele, P. E. Bradforth, B. Schmidt, Ch. Schütte, P. Jungwirth | Hydrogen Forms in Water by Proton Transfer to a Distorted Electron | J. Phys. Chem. B, Vol. 114, No. 2, pp. 915-920, 2010 | BibTex | RIS |
| Ph. Metzner, M. Weber, Ch. Schütte | Observation Uncertainty in Reversible Markov Chains | Phys. Rev. E, Vol. 82, No. 3, p. 031114, 2010 | BibTex | RIS |
| N. Djurdjevac, M. Sarich, Ch. Schütte | On Markov State Models for Metastable Processes | ICM 2010, 2010 | BibTex | RIS |
| I. Horenko, Ch. Schütte | On metastable conformational analysis of non-equilibrium biomolecular time series | Multiscale Modeling & Simulation, Vol. 8, No. 2, pp. 701-716, 2010 | BibTex | RIS |
| M. Sarich, F. Noé, Ch. Schütte | On the Approximation Quality of Markov State Models | Multiscale Model. Simul., Vol. 8, No. 4, pp. 1154-1177, 2010 | BibTex | RIS |
| C. Hartmann, Ch. Schütte, G. Ciccotti | On the linear response of mechanical systems with constraints | J. Chem. Phys., Vol. 132, No. 11, p. 111103, 2010 | BibTex | RIS |
| M. Sarich, Ch. Schütte, E. Vanden-Eijnden | Optimal Fuzzy Aggregation of Networks | Multiscale Modeling and Simulation, Vol. 8, No. 4, pp. 1535-1561, 2010 | BibTex | RIS |
2009 |
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| Ch. Gräfe, V. Nordmeier, Ch. Schütte | 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, LIT VERLAG Dr. W. Hopf, 2009 | BibTex | RIS |
| Ch. Schütte, F. Noé, E. Meerbach, Ph. Metzner, C. Hartmann | Conformation Dynamics | Proceedings of the 6th International Congress on Industrial and Applied Mathematics, I. Jeltsch and G. Wanner (eds.),, Proceedings of the ICIAM07, pp. 297-335, EMS publishing house, 2009 | BibTex | RIS |
| F. Noé, Ch. Schütte, E. Vanden-Eijnden, L. Reich, T. Weikl | Constructing the Full Ensemble of Folding Pathways from Short Off-Equilibrium Simulations | Proc. Natl. Acad. Sci. USA, Vol. 106, No. 45, pp. 19011-19016, 2009 | BibTex | RIS |
| Ph. Metzner, F. Noé, Ch. Schütte | Estimating the Sampling Error: Distribution of Transition Matrices and Functions of Transition Matrices for Given Trajectory Data | Phys. Rev. E, Vol. 80, No. 2, p. 021106, American Physical Society, 2009 | BibTex | RIS |
| C. Hartmann, Ch. Schütte, G. Kalibaeva, M. Di Pierro, G. Ciccotti | Fast Simulation of Polymer Chains | J. Chem. Phys., Vol. 130, p. 144101, 2009 | BibTex | RIS |
| Ch. Gräfe, Ch. Schütte, V. Nordmeier | Learner as creator{s} - SchülerInnen generieren eigene Lernspiele | Didaktik der Physik - Bochum 2009, Lehmanns Media: Berlin, 2009 | BibTex | RIS |
| G. M. Fiedler, A. Leichtle, J. Kase, S. Baumann, U. Ceglarek, K. Felix, T. O. F. Conrad, H. Witzigmann, A. Weimann, Ch. Schütte, J. Hauss, M. Büchler, J. Thiery | Serum Peptidome Profiling Revealed Platelet Factor 4 as a Potential Discriminating Peptide Associated With Pancreatic Cancer | Clinical Cancer Research, Vol. 15, No. 11, pp. 3812-3819, American Association for Cancer Research,, 2009 | BibTex | RIS |
| Ch. Schütte, T. Jahnke | Towards Effective Dynamics in Complex Systems by Markov Kernel Approximation | Mathematical Modelling and Numerical Analysis (ESAIM), Vol. 43, No. 4, pp. 721-742, EDP Sciences, 2009 | BibTex | RIS |
| Ph. Metzner, Ch. Schütte, E. Vanden-Eijnden | Transition Path Theory for Markov Jump Processes | Mult. Mod. Sim., Vol. 7, No. 3, pp. 1192-1219, 2009 | BibTex | RIS |
2008 |
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| T. Frigato, J. VandeVondele, B. Schmidt, Ch. Schütte, P. Jungwirth | Ab Initio Molecular Dynamics Simulation of a Medium-Sized Water Cluster Anion: From an Interior to a Surface Located Excess Electron via a Delocalized State | J. Phys. Chem. A, Vol. 112, No. 27, pp. 6125-6133, 2008 | BibTex | RIS |
| I. Horenko, R. Klein, S. Dolaptchiev, Ch. Schütte | Automated Generation of Reduced Stochastic Weather Models I: Simultaneous Dimension and Model reduction for Time Series Analysis | Mult. Mod. Sim., Vol. 6, No. 4, pp. 1125-1145, 2008 | BibTex | RIS |
| C. Hartmann, Ch. Schütte | Balancing of partially-observed stochastic differential equations | 47th IEEE Conference on Decision and Control, pp. 4867-4872, 2008 | BibTex | RIS |
| I. Horenko, Ch. Schütte | Dimension Reduction for Time Series with Hidden Phase Transitions and Economic Applications | Adv. Data Anal. Class., submitted, 2008 | BibTex | RIS |
| I. Horenko, Ch. Schütte | Likelihood-Based Estimation of Multidimensional Langevin Models and its Application to Biomolecular Dynamics | Mult. Mod. Sim., Vol. 7, No. 2, pp. 731-773, 2008 | BibTex | RIS |
| I. Horenko, E. Dittmer, F. Lankas, J. Maddocks, Ph. Metzner, Ch. Schütte | Macroscopic Dynamics of Complex Metastable Systems: Theory, Algorithms, and Application to B-DNA | J. Appl. Dyn. Syst., Vol. 7, No. 2, pp. 532-560, 2008 | BibTex | RIS |
| E. Meerbach, Ch. Schütte | Sequential Change Point Detection in Molecular Dynamics Trajectories | Journal of Multivariate Analysis, submitted, 2008 | BibTex | RIS |
| E. Diederichs, A. Juditski, V. Spokoiny, Ch. Schütte | Sparse Non-Gaussian Component Analysis | IEEE Transactions on Information Theory, submitted, 2008 | BibTex | RIS |
| Ch. Gräfe, Ch. Schütte, V. Nordmeier | Spielend lernen - ein Online-Computerspiel zur Moleküldynamik | Didaktik der Physik ? Berlin 2008, Lehmanns Media: Berlin, 2008 | BibTex | RIS |
2007 |
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| F. Noé, J. C. Smith, Ch. Schütte | A network-based approach to biomolecular dynamics | From Computational Biophysics to Systems Biology (CBSB07). Editors: U. H. E. Hansmann, J. Meinke, S. Mohanty and O. Zimmermann, Vol. NIC Series 36, John von Neumann Institute for Computing, Jülich, 2007 | BibTex | RIS |
| C. Hartmann, Ch. Schütte | Comment on Two Distinct Notions of Free Energy | Physica D, Vol. 228, No. 1, pp. 59-63, 2007 | BibTex | RIS |
| M. Held, E. Meerbach, S. Hinderlich, W. Reutter, Ch. Schütte | Conformational Studies of UDP-GlcNAc in Environments of Increasing Complexity | From Computational Biophysics to Systems Biology, NIC Series, U. H. E. Hansmann, J. Meinke, S. Mohanty, O. Zimmermann (Eds.), Vol. 36, pp. 145-148, John von Neumann Institut for Computing, 2007 | BibTex | RIS |
| I. Horenko, C. Hartmann, Ch. Schütte, F. Noé | Data-based Parameter Estimation of Generalized Multidimensional Langevin Processes | Phys. Rev. E, Vol. 76, No. 01, p. 016706, 2007 | BibTex | RIS |
| S. Lorenz, E. Diederichs, R. Telgmann, Ch. Schütte | Discrimination of Dynamical System Models for Biological and Chemical Processes | J. Comp. Chem., Vol. 28, No. 8, pp. 1384-1399, 2007 | BibTex | RIS |
| Ph. Metzner, E. Dittmer, T. Jahnke, Ch. Schütte | Generator Estimation of Markov Jump Processes | J. Comp. Phys., Vol. 227, No. 1, pp. 353-375, 2007 | BibTex | RIS |
| Ph. Metzner, I. Horenko, Ch. Schütte | Generator Estimation of Markov Jump Processes Based on Incomplete Observations Nonequidistant in Time | Phys. Rev. E, Vol. 76, No. 06, p. 066702, 2007 | BibTex | RIS |
| F. Noé, I. Horenko, Ch. Schütte, J. C. Smith | Hierarchical Analysis of Conformational Dynamics in Biomolecules: Transition Networks of Metastable States | J. Chem. Phys., Vol. 126, No. 15, p. 155102, 2007 | BibTex | RIS |
| A. Fischer, S. Waldhausen, I. Horenko, E. Meerbach, Ch. Schütte | Identification of Biomolecular Conformations from Incomplete Torsion Angle Observations by Hidden Markov Models | J. Comp. Chem., Vol. 28, No. 15, pp. 2453-2464, 2007 | BibTex | RIS |
| E. Meerbach, Ch. Schütte, I. Horenko, B. Schmidt | Metastable Conformational Structure and Dynamics: Peptides between Gas Phase and Aqueous Solution | Analysis and Control of Ultrafast Photoinduced Reactions, O. Kühn, L. Wöste (Eds.), Vol. 87, pp. 796-806, Springer: Berlin, 2007 | BibTex | RIS |
2006 |
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| I. Horenko, E. Dittmer, A. Fischer, Ch. Schütte | Automated Model Reduction for Complex Systems exhibiting Metastability | Mult. Mod. Sim., Vol. 5, No. 3, pp. 802-827, 2006 | BibTex | RIS |
| T. O. F. Conrad, A. Leichtle, A. Hagehülsmann, E. Diederichs, S. Baumann, J. Thiery, Ch. Schütte | Beating the Noise: New Statistical Methods for Detecting Signals in MALDI-TOF Spectra Below Noise Level | Lecture Notes in Computer Science, Vol. 4216, pp. 119-128, Springer, 2006 | BibTex | RIS |
| J. Walter, Ch. Schütte | Conditional Averaging for Diffusive Fast-Slow Systems: A Sketch for Derivation | Analysis, Modeling and Simulation of Multiscale Problems, A. Mielke (Ed.), pp. 647-682, Springer, 2006 | BibTex | RIS |
| M. Dellnitz, M. Molo, Ph. Metzner, R. Preis, Ch. Schütte | Graph Algorithms for Dynamical Systems | Analysis, Modeling and Simulation of Multiscale Problems, A. Mielke (Ed.), pp. 619-645, Springer, 2006 | BibTex | RIS |
| Ph. Metzner, Ch. Schütte, E. Vanden-Eijnden | Illustration of Transition Path Theory on a Collection of Simple Examples | J. Chem. Phys., Vol. 125, No. 8, p. 084110, 2006 | BibTex | RIS |
| E. Meerbach, E. Dittmer, I. Horenko, Ch. Schütte | Multiscale Modelling in Molecular Dynamics: Biomolecular Conformations as Metastable States | Computer Simulations in Condensed Matter: Systems: From Materials to Chemical Biology. Volume I, Lecture Notes in Physics, M. Ferrario, G. Ciccotti, K. Binder (Eds.), Vol. 703, pp. 475-497, Springer, 2006 | BibTex | RIS |
| Illia Horenko, Johannes Schmidt-Ehrenberg, Christof Schütte | 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, Lecture Notes in Bioinformatics, M.R. Berthold, R. Glen, I. Fischer (Eds.), Vol. 4216, pp. 98-115, Springer, 2006 | PDF BibTex | RIS |
2005 |
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| C. Hartmann, Ch. Schütte | A Constrained Hybrid Monte-Carlo Algorithm and the Problem of Calculating the Free Energy in Several Variables | Z. Angew. Math. Mech., Vol. 85, No. 10, pp. 700-710, 2005 | BibTex | RIS |
| C. Hartmann, Ch. Schütte | A Geometric Approach to Constrained Molecular Dynamics and Free Energy | Comm. Math. Sci., Vol. 3, No. 1, pp. 1-20, 2005 | BibTex | RIS |
| I. Horenko, S. Lorenz, Ch. Schütte, W. Huisinga | Adaptive Approach for Non-Linear Sensitivity Analysis of Reaction Kinetics | J. Comp. Chem., Vol. 26, No. 9, pp. 941-948, 2005 | BibTex | RIS |
| E. Meerbach, Ch. Schütte, A. Fischer | Eigenvalue Bounds on Restrictions of Reversible Nearly Uncoupled Markov Chains | Lin. Alg. Appl., Vol. 398, pp. 141-160, 2005 | BibTex | RIS |
| J. Antony, B. Schmidt, Ch. Schütte | Nonadiabatic Effects on Peptide Vibrational Dynamics Induced by Conformational Changes | J. Chem. Phys., Vol. 122, No. 1, p. 014309, 2005 | BibTex | RIS |
| I. Horenko, E. Dittmer, Ch. Schütte | Reduced Stochastic Models for Complex Molecular Systems | Comp. Vis. Sci., Vol. 9, No. 2, pp. 89-102, 2005 | BibTex | RIS |
| M. Dellnitz, M. Neumann, Ch. Schütte | Special Issue on Matrices and Mathematical Biology | Lin. Alg. Appl., Vol. 398, pp. 1-245, 2005 | BibTex | RIS |
| Ch. Schütte, R. Forster, E. Meerbach, A. Fischer | Uncoupling-Coupling Techniques for Metastable Dynamical Systems | Domain Decomposition Methods in Science and Engineering, Lecture Notes in Computational Science and Engineering, R. Kornhuber, R. Hoppe, J. P\ A\copyrightriaux, O. Pironneau, O. Widlund, J. Xu (Eds.), Vol. 40, pp. 115-129, Springer, 2005 | BibTex | RIS |
2004 |
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| Ch. Schütte, J. Walter, C. Hartmann, W. Huisinga | An Averaging Principle for Fast Degrees of Freedom Exhibiting Long-Term Correlations | Multiscale Model. Simul., Vol. 2, No. 3, pp. 501-526, 2004 | BibTex | RIS |
| J. Walter, Ch. Schütte, G. A. Pavliotis, A. Stuart | Averaging of Stochastic Differential Equations: Kurtz's Theorem Revisited | preprint, 2004 | BibTex | RIS |
| R. Preis, M. Dellnitz, M. Hessel, Ch. Schütte, E. Meerbach | Dominant Paths Between Almost Invariant Sets of Dynamical Systems | preprint, 2004 | BibTex | RIS |
| I. Horenko, M. Weiser, B. Schmidt, Ch. Schütte | Fully Adaptive Propagation of the Quantum-Classical Liouville Equation | J. Chem. Phys., Vol. 120, No. 19, pp. 8913-8923, 2004 | BibTex | RIS |
| P. Deuflhard, Ch. Schütte | Molecular Conformation Dynamics and Computational Drug Design | Applied Mathematics Entering the 21st Century, Proceedings in Applied Mathematics, J. M. Hill, R. Moore (Eds.), Vol. 116, pp. 91-119, SIAM, 2004 | PDF (Preprint) BibTex | RIS |
| W. Huisinga, S. Meyn, Ch. Schütte | Phase Transitions and Metastability in Markovian and Molecular Systems | Ann. Appl. Prob., Vol. 14, No. 1, pp. 419-458, 2004 | BibTex | RIS |
2003 |
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| Ch. Schütte, W. Huisinga | Biomolecular Conformations can be Identified as Metastable Sets of Molecular Dynamics | Special Volume: Computational Chemistry, Handbook of Numerical Analysis, P. G. Ciarlet, C. Le Bris (Eds.), Vol. X, pp. 699-744, Elsevier, 2003 | BibTex | RIS |
| W. Huisinga, Ch. Schütte, A. M. Stuart | Extracting Macroscopic Stochastic Dynamics: Model Problems | Comm. Pure Appl. Math., Vol. 56, No. 2, pp. 234-269, 2003 | BibTex | RIS |
| Ch. Schütte, W. Huisinga, S. Meyn | Metastability of Diffusion Processes | Nonlinear Stochastic Dynamics, Solid Mechanics and Its Applications, N. Sri Namachchivaya, Y. K. Lin (Eds.), Vol. 110, pp. 71-81, Springer, 2003 | BibTex | RIS |
2002 |
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| A. Fischer, Ch. Schütte, P. Deuflhard, F. Cordes | Hierarchical Uncoupling-Coupling of Metastable Conformations | Computational Methods for Macromolecules: Challenges and Applications, Lecture Notes in Computational Science and Engineering, T. Schlick, H. H. Gan (Eds.), Vol. 24, pp. 235-259, Springer, 2002 | PDF (Preprint) BibTex | RIS |
| I. Horenko, B. Schmidt, Ch. Schütte | Multidimensional Classical Liouville Dynamics with Quantum Initial Conditions | J. Chem. Phys., Vol. 117, No. 10, pp. 4643-4650, 2002 | BibTex | RIS |
| I. Horenko, Ch. Salzmann, B. Schmidt, Ch. Schütte | Quantum-Classical Liouville Approach to Molecular Dynamics: Surface Hopping Gaussian Phase-Space Packets | J. Chem. Phys., Vol. 117, No. 24, pp. 11075-11088, 2002 | BibTex | RIS |
2001 |
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| I. Horenko, B. Schmidt, Ch. Schütte | A Theoretical Model for Molecules Interacting with Intense Laser Pulses: The Floquet-based Quantum-Classical Liouville Equation | J. Chem. Phys., Vol. 115, No. 13, pp. 5733-5743, 2001 | BibTex | RIS |
| Ch. Schütte, W. Huisinga, P. Deuflhard | Transfer Operator Approach to Conformational Dynamics in Biomolecular Systems | Ergodic Theory, Analysis, and Efficient Simulation of Dynamical Systems, B. Fiedler (Ed.), pp. 191-223, Springer, 2001 | PDF (Preprint) BibTex | RIS |
2000 |
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| Ch. Schütte, W. Huisinga | Biomolecular Conformations as Metastable Sets of Markov Chains | Proceedings of the 38th Annual Allerton Conference on Communication, Control, and Computing, Monticello, Illinoins/USA, R. S. Sreenivas, D. L. Jones (Eds.), pp. 1106-1115, University of Illinois at Urbana-Champaign, 2000 | BibTex | RIS |
| P. Deuflhard, W. Huisinga, A. Fischer, Ch. Schütte | Identification of Almost Invariant Aggregates in Reversible Nearly Uncoupled Markov Chains | Lin. Alg. Appl., Vol. 315, No. 1-3, pp. 39-59, 2000 | PDF (Preprint) BibTex | RIS |
| Ch. Schütte, W. Huisinga | On Conformational Dynamics induced by Langevin Processes | Equadiff 99, Proceedings of the International Conference on Differential Equations, B. Fiedler, K. Grger, J. Sprekels (Eds.), Vol. 2, pp. 1247-1262, World Scientific, 2000 | PDF (Preprint) BibTex | RIS |
| Ch. Schütte, F. Cordes | On Dynamical Transitions between Conformational Ensembles | Molecular Dynamics on Parallel Computers, R. Esser, P. Grassberger, J. Grotendorst, M. Lewerenz (Eds.), pp. 32-45, World Scientific, 2000 | BibTex | RIS |
1999 |
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| Ch. Schütte, A. Fischer, W. Huisinga, P. Deuflhard | A Direct Approach to Conformational Dynamics based on Hybrid Monte Carlo | J. Comp. Phys, Vol. 151, No. 1, pp. 146-168, 1999 | PDF (Preprint) BibTex | RIS |
| F. A. Bornemann, Ch. Schütte | Adaptive Accuracy Control for Car-Parrinello Simulations | Num. Math., Vol. 83, No. 2, pp. 179-186, 1999 | BibTex | RIS |
| Ch. Schütte, F. A. Bornemann | Approximation Properties and Limits of the Quantum-Classical Molecular Dynamics Model | Computational Molecular Dynamics: Challenges, Methods, Ideas, Lecture Notes in Computational Science and Engineering, P. Deuflhard, J. Hermans, B. Leimkuhler, A. E. Marks, S. Reich, R. D. Skeel (Eds.), Vol. 4, pp. 380-395, Springer, 1999 | PDF (Preprint) BibTex | RIS |
| P. Deuflhard, M. Dellnitz, O. Junge, Ch. Schütte | Computation of Essential Molecular Dynamics by Subdivision Techniques | Computational Molecular Dynamics: Challenges, Methods, Ideas, Lecture Notes in Computational Science and Engineering, P. Deuflhard, J. Hermans, B. Leimkuhler, A. E. Marks, S. Reich, R. D. Skeel (Eds.), Vol. 4, pp. 98-115, Springer, 1999 | BibTex | RIS |
| Ch. Schütte | Conformational Dynamics: Modelling, Theory, Algorithm, and Application to Biomolecules | preprint, 1999 | PDF (Preprint) BibTex | RIS |
| W. Huisinga, Ch. Best, R. Roitzsch, Ch. Schütte, F. Cordes | From Simulation Data to Conformational Ensembles: Structure and Dynamics based Methods | J. Comp. Chem., Vol. 20, No. 16, pp. 1760-1774, 1999 | PDF (Preprint) BibTex | RIS |
| W. Huisinga, C. Best, R. Roitzsch, C. Schütte, F. Cordes | From Simulation Data to Conformational Ensembles: Structure and Dynamics bases Methods | J. Comp. Chem., Vol. 20, No. 16, pp. 1760-1774, 1999 | BibTex | RIS |
| A. Fischer, F. Cordes, Ch. Schütte | Hybrid Monte Carlo with adaptive temperature choice: Efficient conformational analysis of RNA | Comp. Phys. Comm., Vol. 121, pp. 37-39, 1999 | BibTex | RIS |
| P. Deuflhard, Ch. Schütte, F. Cordes, L. Müller-Kurth | 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 | BibTex | RIS |
| Ch. Schütte, P. Nettesheim | 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, Springer, 1999 | PDF (Preprint) BibTex | RIS |
| P. Nettesheim, Ch. Schütte | Numerical Integrators for Quantum-Classical Molecular Dynamics | Computational Molecular Dynamics: Challenges, Methods, Ideas, Lecture Notes in Computational Science and Engineering, P. Deuflhard, J. Hermans, B. Leimkuhler, A. E. Marks, S. Reich, R. D. Skeel (Eds.), Vol. 4, pp. 396-411, Springer, 1999 | PDF (Preprint) BibTex | RIS |
| F. A. Bornemann, Ch. Schütte | On the Singular Limit of the Quantum-Classical Molecular Dynamics Model | J. Appl. Math., Vol. 59, No. 4, pp. 1208-1224, 1999 | PDF (Preprint) BibTex | RIS |
| Ch. Schütte | Partial Wigner transforms and the quantum-classical Liouville equation | Doctoral thesis, 1999 | PDF (Preprint) BibTex | RIS |
1998 |
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| Christof Schütte, Alexander Fischer, Wilhelm Huisinga, Peter Deuflhard | A Hybrid Monte Carlo Method for Essential Molecular Dynamics | 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, | PDF (Preprint) BibTex | RIS |
| F. A. Bornemann, Ch. Schütte | A mathematical investigation of the Car-Parrinello Method | Num. Math., Vol. 78, No. 3, pp. 359-376, 1998 | PDF (Preprint) BibTex | RIS |
| A. Fischer, F. Cordes, Ch. Schütte | Hybrid Monte Carlo with adaptive temperature in mixed-canonical ensemble: Efficient conformational analysis of RNA | J. Comp. Chem., Vol. 19, No. 15, pp. 1689-1697, 1998 | BibTex | RIS |
1997 |
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| Ch. Schütte, F. A. Bornemann | Homogenization Approach to Smoothed Molecular Dynamics | Nonlinear Analysis, Vol. 30, No. 3, pp. 1805-1814, 1997 | PDF (Preprint) BibTex | RIS |
| F. A. Bornemann, Ch. Schütte | Homogenization of Hamiltonian Systems with a Strong Constraining Potential | Physica D, Vol. 102, No. 1-2, pp. 57-77, 1997 | BibTex | RIS |
| Alexander Fischer, Frank Cordes, Christof Schütte | Hybrid Monte Carlo with Adaptive Temperature in a Mixed-Canonical Ensemble: Efficient Conformational Analysis of RNA | Appeared in: Journal of Computational Chemistry Vol. 19, No. 15 (1998) pp. 1689-1697, | PDF (Preprint) BibTex | RIS |
1996 |
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| Folkmar A. Bornemann, Christof Schütte | Adaptive Accuracy Control for Microcanonical Car-Parrinello Simulations | Appeared under the title: "An adaptive accuracy control of Car-Parrinello simulations" in: Numer. Math. 83 (2) 179-186 (1999), | PDF (Preprint) BibTex | RIS |
| P. Nettesheim, F. A. Bornemann, B. Schmidt, Ch. Schütte | An Explicit and Symplectic Integrator for Quantum-Classical Molecular Dynamics | Chem. Phys. Lett., Vol. 256, No. 6, pp. 581-588, 1996 | BibTex | RIS |
| P. Nettesheim, W. Huisinga, Ch. Schütte | Chebyshev-Approximation for Wavepacket-Dynamics: better than expected | preprint, 1996 | PDF (Preprint) BibTex | RIS |
| Peter Deuflhard, Michael Dellnitz, Oliver Junge, Christof Schütte | Computation of Essential Molecular Dynamics by Subdivision Techniques I: Basic Concept | 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, | PDF (Preprint) BibTex | RIS |
| F. A. Bornemann, P. Nettesheim, Ch. Schütte | Quantum-classical molecular dynamics as an approximation to full quantum dynamics | J. Chem. Phys., Vol. 105, No. 3, pp. 1074-1083, 1996 | PDF (Preprint) BibTex | RIS |
1995 |
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| Folkmar A. Bornemann, Christof Schütte | A Mathematical Approach to Smoothed Molecular Dynamics: Correcting Potentials for Freezing Bond Angles | Appeared under the title ''Homogenization Approach to Smoothed Molecular Dynamics'' in: Nonlinear Analysis, Theory, Methods and Appl. 30 (1997) 1805-1814, | PDF (Preprint) BibTex | RIS |
| Ch. Schütte, M. D. G Zumbusch, R. Brinkmann | Dynamics of Erbium-doped Waveguide Lasers: Modelling, Reliable Simulation, and Comparison with Experiments | preprint, 1995 | PDF (Preprint) BibTex | RIS |
| Folkmar A. Bornemann, Christof Schütte | Homogenization of Highly Oscillatory Hamiltonian Systems | Appeared under the title: Homogenization of Hamiltonian Systems with a Strong Constraining Potential in: Physica D 102 (1997) 57-77, | PDF (Preprint) BibTex | RIS |
| Ch. Schütte | Smoothed Molecular Dynamics for Thermally Embedded Systems | PDF (Preprint) BibTex | RIS |
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| Ch. Schütte, M. Dinand | Theoretical Modeling of Relaxation Oscillations in Er-Doped Wave-Guide Lasers | J. Lightw. Techn., Vol. 13, No. 1, pp. 14-23, 1995 | BibTex | RIS |
1994 |
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| Christof Schütte | A Quasiresonant Smoothing Algorithm for Solving Large Highly Differential Equations from Quantum Chemistry. | ZIB-Report TR-94-04 | PDF BibTex | RIS |
| J. Manz, G. K. Paramonov, M. Polasek, Ch. Schütte | Overtone State-Selective Isomerization by a Series of Picosecond Infrared Laser Pulses - Model Simulations for Be2H3D | Isr. J. Chem., Vol. 34, No. 1, pp. 115-125, 1994 | BibTex | RIS |
1993 |
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| Ch. Schütte | A Quasiresonant Smoothing Algorithm for the Fast Analysis of Selective Vibrational Excitation | Impact of Computing in Sci. Eng., Vol. 5, No. 3, pp. 176-200, 1993 | PDF (Preprint) BibTex | RIS |
| Christof Schütte, Andreas Hohmann, Manfred Dinand | Numerical Simulation of Relaxation Oscillations of Waveguide-Lasers. | Has been included in: Dinand, M.; Schütte, C.: Theoretical Modelling of Relaxation Oscillations in Er-doped Waveguide-Lasers. J. Lightw. Tech. 13, 1995, | PDF (Preprint) BibTex | RIS |
1992 |
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| Ch. Schütte, M. Wulkow | Quantum Theory with Discrete Spectra and Countable Systems of Differential Equations - A Numerical Treatment of Raman Spectroscopy. | preprint, 1992 | PDF (Preprint) BibTex | RIS |
| Christof Schütte, Michael Wulkow | Quantum Theory with Discrete Spectra and Countable Systems of Differential Equations - A Numerical Treatment of RamanSpectroscopy. | ZIB-Report SC-92-07 | PDF BibTex | RIS |