TY - JOUR A1 - Bornemann, Folkmar A. A1 - Schütte, Christof T1 - Adaptive Accuracy Control for Car-Parrinello Simulations JF - Num. Math. Y1 - 1999 UR - http://publications.imp.fu-berlin.de/88/ U6 - https://doi.org/10.1007/s002110050445 VL - 83 IS - 2 SP - 179 EP - 186 ER - TY - CHAP A1 - Schütte, Christof A1 - Bornemann, Folkmar A. ED - Deuflhard, Peter ED - Hermans, J. ED - Leimkuhler, Benedict ED - Marks, A. ED - Reich, Sebastian ED - Skeel, R. T1 - Approximation Properties and Limits of the Quantum-Classical Molecular Dynamics Model T2 - Computational Molecular Dynamics Y1 - 1999 UR - http://publications.imp.fu-berlin.de/134/ VL - 4 SP - 380 EP - 395 PB - Springer ER - TY - CHAP A1 - Deuflhard, Peter A1 - Dellnitz, M. A1 - Junge, Oliver A1 - Schütte, Christof ED - Deuflhard, Peter ED - Hermans, J. ED - Leimkuhler, Benedict ED - Marks, A. ED - Reich, Sebastian ED - Skeel, R. T1 - Computation of Essential Molecular Dynamics by Subdivision Techniques T2 - Computational Molecular Dynamics Y1 - 1999 UR - http://publications.mi.fu-berlin.de/135/ VL - 4 SP - 98 EP - 115 PB - Springer ER - TY - JOUR A1 - Schütte, Christof T1 - Conformational Dynamics JF - preprint Y1 - 1999 UR - http://publications.imp.fu-berlin.de/89/ ER - TY - JOUR A1 - Schütte, Christof A1 - Fischer, Alexander A1 - Huisinga, Wilhelm A1 - Deuflhard, Peter T1 - A Direct Approach to Conformational Dynamics based on Hybrid Monte Carlo JF - J. Comp. Phys Y1 - 1999 UR - http://publications.imp.fu-berlin.de/87/ U6 - https://doi.org/10.1006/jcph.1999.6231 VL - 151 IS - 1 SP - 146 EP - 168 ER - TY - JOUR A1 - Huisinga, Wilhelm A1 - Best, Christoph A1 - Roitzsch, Rainer A1 - Schütte, Christof A1 - Cordes, Frank T1 - From Simulation Data to Conformational Ensembles JF - J. Comp. Chem. Y1 - 1999 UR - http://publications.imp.fu-berlin.de/92/ U6 - https://doi.org/10.1002/(SICI)1096-987X(199912)20:16<1760::AID-JCC8>3.0.CO;2-2 VL - 20 IS - 16 SP - 1760 EP - 1774 ER - TY - JOUR A1 - Fischer, Alexander A1 - Cordes, Frank A1 - Schütte, Christof T1 - Hybrid Monte Carlo with adaptive temperature choice JF - Comp. Phys. Comm. Y1 - 1999 UR - http://publications.imp.fu-berlin.de/93/ U6 - https://doi.org/10.1016/S0010-4655(99)00274-X VL - 121 SP - 37 EP - 39 ER - TY - JOUR A1 - Conrad, Tim A1 - Leichtle, Alexander Benedikt A1 - Hagehülsmann, Andre A1 - Diederichs, Elmar A1 - Baumann, Sven A1 - Thiery, Joachim A1 - Schütte, Christof T1 - Beating the Noise JF - Lecture Notes in Computer Science Y1 - 2006 UR - http://publications.imp.fu-berlin.de/5/ VL - 4216 SP - 119 EP - 128 PB - Springer ER - TY - CHAP A1 - Walter, J. A1 - Schütte, Christof ED - Mielke, A. T1 - Conditional Averaging for Diffusive Fast-Slow Systems T2 - Analysis, Modeling and Simulation of Multiscale Problems Y1 - 2006 UR - http://publications.imp.fu-berlin.de/117/ U6 - https://doi.org/10.1007/3-540-35657-6_24 SP - 647 EP - 682 PB - Springer ER - TY - CHAP A1 - Dellnitz, M. A1 - Molo, M. A1 - Metzner, Ph. A1 - Preis, R. A1 - Schütte, Christof ED - Mielke, A. T1 - Graph Algorithms for Dynamical Systems T2 - Analysis, Modeling and Simulation of Multiscale Problems Y1 - 2006 UR - http://publications.imp.fu-berlin.de/118/ U6 - https://doi.org/10.1007/3-540-35657-6_23 SP - 619 EP - 645 PB - Springer ER - TY - JOUR A1 - Metzner, Ph. A1 - Schütte, Christof A1 - Vanden-Eijnden, E. T1 - Illustration of Transition Path Theory on a Collection of Simple Examples JF - J. Chem. Phys. Y1 - 2006 UR - http://publications.imp.fu-berlin.de/45/ U6 - https://doi.org/10.1063/1.2335447 VL - 125 IS - 8 SP - 084110 ER - TY - CHAP A1 - Meerbach, E. A1 - Dittmer, E. A1 - Horenko, Illia A1 - Schütte, Christof ED - Ferrario, Mauro ED - Ciccotti, Giovanni ED - Binder, Kurt T1 - Multiscale Modelling in Molecular Dynamics T2 - Computer Simulations in Condensed Matter Y1 - 2006 UR - http://publications.imp.fu-berlin.de/119/ VL - 703 SP - 475 EP - 497 PB - Springer ER - TY - CHAP A1 - Horenko, Illia A1 - Schmidt-Ehrenberg, Johannes A1 - Schütte, Christof ED - Berthold, Michael R. ED - Glen, Robert C. ED - Fischer, Ingrid T1 - Set-oriented dimension reduction: Localizing principal component analysis via hidden Markov models T2 - Computational Life Sciences II: Second International Symposium CompLife 2006, Cambridge (UK), Sept. 2006 Y1 - 2006 UR - http://publications.imp.fu-berlin.de/121/ U6 - https://doi.org/10.1007/11875741_8 VL - 4216 SP - 74 EP - 85 PB - Springer ER - TY - JOUR A1 - Horenko, Illia A1 - Lorenz, S. A1 - Schütte, Christof A1 - Huisinga, Wilhelm T1 - Adaptive Approach for Non-Linear Sensitivity Analysis of Reaction Kinetics JF - J. Comp. Chem. Y1 - 2005 UR - http://publications.imp.fu-berlin.de/49/ U6 - https://doi.org/10.1002/jcc.20234 VL - 26 IS - 9 SP - 941 EP - 948 ER - TY - JOUR A1 - Hartmann, Carsten A1 - Schütte, Christof T1 - A Constrained Hybrid Monte-Carlo Algorithm and the Problem of Calculating the Free Energy in Several Variables JF - Z. Angew. Math. Mech. Y1 - 2005 UR - http://publications.imp.fu-berlin.de/47/ U6 - https://doi.org/10.1002/zamm.200410218 VL - 85 IS - 10 SP - 700 EP - 710 ER - TY - JOUR A1 - Meerbach, E. A1 - Schütte, Christof A1 - Fischer, Alexander T1 - Eigenvalue Bounds on Restrictions of Reversible Nearly Uncoupled Markov Chains JF - Lin. Alg. Appl. Y1 - 2005 UR - http://publications.imp.fu-berlin.de/54/ U6 - https://doi.org/10.1016/j.laa.2004.10.018 VL - 398 SP - 141 EP - 160 ER - TY - JOUR A1 - Hartmann, Carsten A1 - Schütte, Christof T1 - A Geometric Approach to Constrained Molecular Dynamics and Free Energy JF - Comm. Math. Sci. Y1 - 2005 UR - http://publications.imp.fu-berlin.de/48/ VL - 3 IS - 1 SP - 1 EP - 20 ER - TY - JOUR A1 - Antony, Jens A1 - Schmidt, Burkhard A1 - Schütte, Christof T1 - Nonadiabatic Effects on Peptide Vibrational Dynamics Induced by Conformational Changes JF - J. Chem. Phys. Y1 - 2005 UR - http://publications.imp.fu-berlin.de/57/ U6 - https://doi.org/10.1063/1.1829057 VL - 122 IS - 1 SP - 014309 ER - TY - JOUR A1 - Horenko, Illia A1 - Dittmer, E. A1 - Schütte, Christof T1 - Reduced Stochastic Models for Complex Molecular Systems JF - Comp. Vis. Sci. Y1 - 2005 UR - http://publications.imp.fu-berlin.de/59/ U6 - https://doi.org/10.1007/s00791-006-0021-1 VL - 9 IS - 2 SP - 89 EP - 102 ER - TY - JOUR A1 - Dellnitz, M. A1 - Neumann, M. A1 - Schütte, Christof T1 - Special Issue on Matrices and Mathematical Biology JF - Lin. Alg. Appl. Y1 - 2005 UR - http://publications.imp.fu-berlin.de/60/ U6 - https://doi.org/10.1016/j.laa.2004.12.006 VL - 398 SP - 1 EP - 245 ER - TY - CHAP A1 - Schütte, Christof A1 - Forster, R. A1 - Meerbach, E. A1 - Fischer, Alexander ED - Kornhuber, Ralf ED - Hoppe, Ronald H. W. ED - PÃ\copyrightriaux, J. ED - Pironneau, O. ED - Widlund, Olof ED - Xu, J. T1 - Uncoupling-Coupling Techniques for Metastable Dynamical Systems T2 - Domain Decomposition Methods in Science and Engineering Y1 - 2005 UR - http://publications.imp.fu-berlin.de/124/ VL - 40 SP - 115 EP - 129 PB - Springer ER - TY - JOUR A1 - Walter, J. A1 - Schütte, Christof A1 - Pavliotis, G. A1 - Stuart, Andrew T1 - Averaging of Stochastic Differential Equations JF - preprint Y1 - 2004 UR - http://publications.imp.fu-berlin.de/63/ ER - TY - JOUR A1 - Schütte, Christof A1 - Walter, J. A1 - Hartmann, Carsten A1 - Huisinga, Wilhelm T1 - An Averaging Principle for Fast Degrees of Freedom Exhibiting Long-Term Correlations JF - Multiscale Model. Simul. Y1 - 2004 UR - http://publications.imp.fu-berlin.de/62/ U6 - https://doi.org/10.1137/030600308 VL - 2 IS - 3 SP - 501 EP - 526 ER - TY - JOUR A1 - Preis, R. A1 - Dellnitz, M. A1 - Hessel, M. A1 - Schütte, Christof A1 - Meerbach, E. T1 - Dominant Paths Between Almost Invariant Sets of Dynamical Systems JF - preprint Y1 - 2004 UR - http://publications.imp.fu-berlin.de/64/ ER - TY - JOUR A1 - Horenko, Illia A1 - Weiser, Martin A1 - Schmidt, Burkhard A1 - Schütte, Christof T1 - Fully Adaptive Propagation of the Quantum-Classical Liouville Equation JF - J. Chem. Phys. Y1 - 2004 UR - http://publications.imp.fu-berlin.de/65/ U6 - https://doi.org/10.1063/1.1691015 VL - 120 IS - 19 SP - 8913 EP - 8923 ER - TY - CHAP A1 - Deuflhard, Peter A1 - Schütte, Christof ED - Hill, James ED - Moore, Ross T1 - Molecular Conformation Dynamics and Computational Drug Design T2 - Applied Mathematics Entering the 21st Century Y1 - 2004 UR - http://publications.imp.fu-berlin.de/125/ VL - 116 SP - 91 EP - 119 PB - SIAM ER - TY - JOUR A1 - Metzner, Ph. A1 - Dittmer, E. A1 - Jahnke, Tobias A1 - Schütte, Christof T1 - Generator Estimation of Markov Jump Processes JF - J. Comp. Phys. Y1 - 2007 UR - http://publications.imp.fu-berlin.de/35/ U6 - https://doi.org/10.1016/j.jcp.2007.07.032 VL - 227 IS - 1 SP - 353 EP - 375 ER - TY - JOUR A1 - Noé, Frank A1 - Horenko, Illia A1 - Schütte, Christof A1 - Smith, J. T1 - Hierarchical Analysis of Conformational Dynamics in Biomolecules JF - J. Chem. Phys. Y1 - 2007 UR - http://publications.imp.fu-berlin.de/37/ U6 - https://doi.org/10.1063/1.2714539 VL - 126 IS - 15 SP - 155102 ER - TY - JOUR A1 - Hartmann, Carsten A1 - Schütte, Christof T1 - Comment on Two Distinct Notions of Free Energy JF - Physica D Y1 - 2007 UR - http://publications.imp.fu-berlin.de/30/ U6 - https://doi.org/10.1016/j.physd.2007.02.006 VL - 228 IS - 1 SP - 59 EP - 63 ER - TY - JOUR A1 - Lorenz, S. A1 - Diederichs, Elmar A1 - Telgmann, R. A1 - Schütte, Christof T1 - Discrimination of Dynamical System Models for Biological and Chemical Processes JF - J. Comp. Chem. Y1 - 2007 UR - http://publications.imp.fu-berlin.de/33/ U6 - https://doi.org/10.1002/jcc.20674 VL - 28 IS - 8 SP - 1384 EP - 1399 ER - TY - CHAP A1 - Held, M. A1 - Meerbach, E. A1 - Hinderlich, S. A1 - Reutter, W. A1 - Schütte, Christof ED - Hansmann, U. ED - Meinke, J. ED - Mohanty, S. ED - Zimmermann, O. T1 - Conformational Studies of UDP-GlcNAc in Environments of Increasing Complexity T2 - From Computational Biophysics to Systems Biology Y1 - 2007 UR - http://publications.imp.fu-berlin.de/113/ VL - 36 SP - 145 EP - 148 PB - John von Neumann Institut for Computing ER - TY - JOUR A1 - Horenko, Illia A1 - Hartmann, Carsten A1 - Schütte, Christof A1 - Noé, Frank T1 - Data-based Parameter Estimation of Generalized Multidimensional Langevin Processes JF - Phys. Rev. E Y1 - 2007 UR - http://publications.imp.fu-berlin.de/31/ U6 - https://doi.org/10.1103/PhysRevE.76.016706 VL - 76 IS - 01 SP - 016706 ER - TY - JOUR A1 - Fischer, Alexander A1 - Waldhausen, S. A1 - Horenko, Illia A1 - Meerbach, E. A1 - Schütte, Christof T1 - Identification of Biomolecular Conformations from Incomplete Torsion Angle Observations by Hidden Markov Models JF - J. Comp. Chem. Y1 - 2007 UR - http://publications.imp.fu-berlin.de/38/ U6 - https://doi.org/10.1002/jcc.20692 VL - 28 IS - 15 SP - 2453 EP - 2464 ER - TY - CHAP A1 - Meerbach, E. A1 - Schütte, Christof A1 - Horenko, Illia A1 - Schmidt, Burkhard ED - Kühn, O. ED - Wöste, L. T1 - Metastable Conformational Structure and Dynamics T2 - Analysis and Control of Ultrafast Photoinduced Reactions Y1 - 2007 UR - http://publications.imp.fu-berlin.de/114/ U6 - https://doi.org/10.1007/978-3-540-68038-3_9 VL - 87 SP - 796 EP - 806 PB - Springer CY - Berlin ER - TY - JOUR A1 - Noé, Frank A1 - Smith, J. A1 - Schütte, Christof T1 - A network-based approach to biomolecular dynamics JF - From Computational Biophysics to Systems Biology (CBSB07). Editors Y1 - 2007 UR - http://publications.imp.fu-berlin.de/319/ VL - NIC Series 36 PB - John von Neumann Institute for Computing, Jülich ER - TY - JOUR A1 - Horenko, Illia A1 - Dittmer, E. A1 - Fischer, Alexander A1 - Schütte, Christof T1 - Automated Model Reduction for Complex Systems exhibiting Metastability JF - Mult. Mod. Sim. Y1 - 2006 UR - http://publications.imp.fu-berlin.de/44/ U6 - https://doi.org/10.1137/050623310 VL - 5 IS - 3 SP - 802 EP - 827 ER - TY - CHAP A1 - Schütte, Christof A1 - Nettesheim, Peter ED - Keil, F. ED - Mackens, W. ED - Voss, H. ED - Werther, J. T1 - Nonadiabatic Effects in Quantum-Classical Molecular Dynamics T2 - Scientific Computing in Chemical Engineering II Y1 - 1999 UR - http://publications.imp.fu-berlin.de/136/ SP - 42 EP - 56 PB - Springer ER - TY - CHAP A1 - Nettesheim, Peter A1 - Schütte, Christof ED - Deuflhard, Peter ED - Hermans, J. ED - Leimkuhler, Benedict ED - Marks, A. ED - Reich, Sebastian ED - Skeel, R. T1 - Numerical Integrators for Quantum-Classical Molecular Dynamics T2 - Computational Molecular Dynamics Y1 - 1999 UR - http://publications.imp.fu-berlin.de/137/ VL - 4 SP - 396 EP - 411 PB - Springer ER - TY - JOUR A1 - Bornemann, Folkmar A. A1 - Schütte, Christof T1 - On the Singular Limit of the Quantum-Classical Molecular Dynamics Model JF - J. Appl. Math. Y1 - 1999 UR - http://publications.imp.fu-berlin.de/94/ U6 - https://doi.org/10.1137/S0036139997318834 VL - 59 IS - 4 SP - 1208 EP - 1224 ER - TY - THES A1 - Schütte, Christof T1 - Partial Wigner transforms and the quantum-classical Liouville equation Y1 - 1999 UR - http://publications.imp.fu-berlin.de/95/ ER - TY - JOUR A1 - Fischer, Alexander A1 - Cordes, Frank A1 - Schütte, Christof T1 - Hybrid Monte Carlo with adaptive temperature in mixed-canonical ensemble JF - J. Comp. Chem. Y1 - 1998 UR - http://publications.imp.fu-berlin.de/97/ U6 - https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1689::AID-JCC2>3.0.CO;2-J VL - 19 IS - 15 SP - 1689 EP - 1697 ER - TY - JOUR A1 - Bornemann, Folkmar A. A1 - Schütte, Christof T1 - A mathematical investigation of the Car-Parrinello Method JF - Num. Math. Y1 - 1998 UR - http://publications.imp.fu-berlin.de/96/ U6 - https://doi.org/10.1007/s002110050316 VL - 78 IS - 3 SP - 359 EP - 376 ER - TY - JOUR A1 - Schütte, Christof A1 - Bornemann, Folkmar A. T1 - Homogenization Approach to Smoothed Molecular Dynamics JF - Nonlinear Analysis Y1 - 1997 UR - http://publications.imp.fu-berlin.de/99/ U6 - https://doi.org/10.1016/S0362-546X(97)00216-2 VL - 30 IS - 3 SP - 1805 EP - 1814 ER - TY - JOUR A1 - Bornemann, Folkmar A. A1 - Schütte, Christof T1 - Homogenization of Hamiltonian Systems with a Strong Constraining Potential JF - Physica D Y1 - 1997 UR - http://publications.imp.fu-berlin.de/100/ U6 - https://doi.org/10.1016/S0167-2789(96)00245-X VL - 102 IS - 1-2 SP - 57 EP - 77 ER - TY - JOUR A1 - Nettesheim, Peter A1 - Huisinga, Wilhelm A1 - Schütte, Christof T1 - Chebyshev-Approximation for Wavepacket-Dynamics JF - preprint Y1 - 1996 UR - http://publications.imp.fu-berlin.de/102/ ER - TY - JOUR A1 - Nettesheim, Peter A1 - Bornemann, Folkmar A. A1 - Schmidt, Burkhard A1 - Schütte, Christof T1 - An Explicit and Symplectic Integrator for Quantum-Classical Molecular Dynamics JF - Chem. Phys. Lett. Y1 - 1996 UR - http://publications.imp.fu-berlin.de/101/ U6 - https://doi.org/10.1016/0009-2614(96)00471-X VL - 256 IS - 6 SP - 581 EP - 588 ER - TY - JOUR A1 - Huisinga, Wilhelm A1 - Meyn, S. A1 - Schütte, Christof T1 - Phase Transitions and Metastability in Markovian and Molecular Systems JF - Ann. Appl. Prob. Y1 - 2004 UR - http://publications.imp.fu-berlin.de/67/ U6 - https://doi.org/10.1214/aoap/1075828057 VL - 14 IS - 1 SP - 419 EP - 458 ER - TY - CHAP A1 - Schütte, Christof A1 - Huisinga, Wilhelm ED - Ciarlet, P. ED - Le Bris, Claude T1 - Biomolecular Conformations can be Identified as Metastable Sets of Molecular Dynamics T2 - Special Volume Y1 - 2003 UR - http://publications.imp.fu-berlin.de/126/ VL - X SP - 699 EP - 744 PB - Elsevier ER - TY - JOUR A1 - Huisinga, Wilhelm A1 - Schütte, Christof A1 - Stuart, Andrew T1 - Extracting Macroscopic Stochastic Dynamics JF - Comm. Pure Appl. Math. Y1 - 2003 UR - http://publications.imp.fu-berlin.de/72/ U6 - https://doi.org/10.1002/cpa.10057 VL - 56 IS - 2 SP - 234 EP - 269 ER - TY - CHAP A1 - Schütte, Christof A1 - Huisinga, Wilhelm A1 - Meyn, S. ED - Namachchivaya, N. ED - Lin, Y. T1 - Metastability of Diffusion Processes T2 - Nonlinear Stochastic Dynamics Y1 - 2003 UR - http://publications.imp.fu-berlin.de/127/ VL - 110 SP - 71 EP - 81 PB - Springer ER - TY - CHAP A1 - Fischer, Alexander A1 - Schütte, Christof A1 - Deuflhard, Peter A1 - Cordes, Frank ED - Schlick, T. ED - Gan, H. T1 - Hierarchical Uncoupling-Coupling of Metastable Conformations T2 - Computational Methods for Macromolecules Y1 - 2002 UR - http://publications.imp.fu-berlin.de/128/ VL - 24 SP - 235 EP - 259 PB - Springer ER - TY - JOUR A1 - Horenko, Illia A1 - Schmidt, Burkhard A1 - Schütte, Christof T1 - Multidimensional Classical Liouville Dynamics with Quantum Initial Conditions JF - J. Chem. Phys. Y1 - 2002 UR - http://publications.imp.fu-berlin.de/73/ U6 - https://doi.org/10.1063/1.1498467 VL - 117 IS - 10 SP - 4643 EP - 4650 ER - TY - JOUR A1 - Horenko, Illia A1 - Salzmann, Ch. A1 - Schmidt, Burkhard A1 - Schütte, Christof T1 - Quantum-Classical Liouville Approach to Molecular Dynamics JF - J. Chem. Phys. Y1 - 2002 UR - http://publications.imp.fu-berlin.de/75/ U6 - https://doi.org/10.1063/1.1522712 VL - 117 IS - 24 SP - 11075 EP - 11088 ER -