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. Comput. Phys. Y1 - 1999 UR - http://www.zib.de/PaperWeb/abstracts/SC-98-45 VL - 151 SP - 146 EP - 168 ER - TY - CHAP A1 - Schütte, Christof A1 - Huisinga, Wilhelm A1 - Deuflhard, Peter ED - Fiedler, Bernold T1 - Transfer operator approach to conformational dynamics in biomolecular systems T2 - Ergodic theory, analysis, and efficient simulation of dynamical systems Y1 - 2001 SP - 191 EP - 223 PB - Berlin: Springer ER - TY - JOUR A1 - Wang, Han A1 - Hartmann, Carsten A1 - Schütte, Christof A1 - Site, Luigi Delle T1 - Grand-canonical-like molecular-dynamics simulations by using an adaptive-resolution technique JF - Phys. Rev. X Y1 - 2013 U6 - https://doi.org/10.1103/PhysRevX.3.011018 VL - 3 SP - 011018 ER - TY - JOUR A1 - Sarich, Marco A1 - Djurdjevac Conrad, Natasa A1 - Bruckner, Sharon A1 - Conrad, Tim A1 - Schütte, Christof T1 - Modularity revisited: A novel dynamics-based concept for decomposing complex networks JF - Journal of Computational Dynamics Y1 - 2014 UR - http://publications.mi.fu-berlin.de/1127/ U6 - https://doi.org/10.3934/jcd.2014.1.191 VL - 1 IS - 1 SP - 191 EP - 212 ER - TY - JOUR A1 - Hartmann, Carsten A1 - Schütte, Christof T1 - Efficient rare event simulation by optimal nonequilibrium forcing JF - J. Stat. Mech. Theor. Exp. Y1 - 2012 UR - http://publications.imp.fu-berlin.de/1153/ U6 - https://doi.org/10.1088/1742-5468/2012/11/P11004 VL - 2012 SP - P11004 ER - TY - JOUR A1 - Sarich, Marco A1 - Schütte, Christof T1 - Approximating Selected Non-dominant Timescales by Markov State Models JF - Comm. Math. Sci. Y1 - 2012 U6 - https://doi.org/10.4310/CMS.2012.v10.n3.a14 VL - 10 IS - 3 SP - 1001 EP - 1013 ER - TY - JOUR A1 - Wang, Han A1 - Schütte, Christof A1 - Zhang, P. T1 - Error Estimate of Short-Range Force Calculation in the Inhomogeneous Molecular Systems JF - Phys. Rev. E Y1 - 2012 UR - http://publications.imp.fu-berlin.de/1125/ U6 - https://doi.org/10.1103/PhysRevE.86.026704 VL - 86 IS - 02 SP - 026704 ER - TY - JOUR A1 - Schütte, Christof A1 - Winkelmann, Stefanie A1 - Hartmann, Carsten T1 - Optimal control of molecular dynamics using Markov state models JF - Math. Program. (Series B) Y1 - 2012 UR - http://publications.imp.fu-berlin.de/1107/ U6 - https://doi.org/10.1007/s10107-012-0547-6 VL - 134 IS - 1 SP - 259 EP - 282 ER - TY - JOUR A1 - Wang, Han A1 - Zhang, P. A1 - Schütte, Christof T1 - On the Numerical Accuracy of Ewald, Smooth Particle Mesh Ewald, and Staggered Mesh Ewald Methods for Correlated Molecular Systems JF - J. Chem. Theo. Comp. Y1 - 2012 UR - http://publications.imp.fu-berlin.de/1181/ U6 - https://doi.org/10.1021/ct300343y VL - 8 IS - 9 SP - 3243 EP - 3256 ER - TY - JOUR A1 - Enciso, Marta A1 - Schütte, Christof A1 - Site, Luigi Delle T1 - A pH-dependent coarse-grained model of peptides JF - Soft Matter Y1 - 2012 UR - http://publications.imp.fu-berlin.de/1192/ U6 - https://doi.org/10.1039/C3SM27893J VL - 9 IS - 26 SP - 6118 EP - 6127 ER - TY - JOUR A1 - Duwal, Sulav A1 - Schütte, Christof A1 - von Kleist, Max T1 - Pharmacokinetics and Pharmacodynamics of the Reverse Transcriptase Inhibitor Tenofovir & Prophylactic Efficacy against HIV-1 Infection. JF - PLoS One Y1 - 2012 UR - http://publications.imp.fu-berlin.de/1130/ U6 - https://doi.org/10.1371/journal.pone.0040382 VL - 7 IS - 7 SP - e40382 ER - TY - JOUR A1 - von Kleist, Max A1 - Metzner, Ph. A1 - Marquet, R. A1 - Schütte, Christof T1 - Polymerase Inhibition by Nucleoside Analogs JF - Plos Computational Biology Y1 - 2012 UR - http://publications.imp.fu-berlin.de/1087/ U6 - https://doi.org/10.1371/journal.pcbi.1002359 VL - 8 IS - 1 SP - e1002359 ER - TY - JOUR A1 - Meerbach, E. A1 - Latorre, J. A1 - Schütte, Christof T1 - Sequential Change Point Detection in Molecular Dynamics Trajectories JF - Multicale Model. Sim. Y1 - 2012 UR - http://publications.imp.fu-berlin.de/1123/ U6 - https://doi.org/10.1137/110850621 VL - 10 IS - 4 SP - 1263 EP - 1291 ER - TY - JOUR A1 - Schäfer-Bung, B. A1 - Hartmann, Carsten A1 - Schmidt, Burkhard A1 - Schütte, Christof T1 - Dimension reduction by balanced truncation JF - J. Chem. Phys. Y1 - 2011 UR - http://publications.imp.fu-berlin.de/1023/ VL - 135 IS - 1 SP - 014112 ER - TY - JOUR A1 - Schütte, Christof A1 - Noé, Frank A1 - Lu, Jianfeng A1 - Sarich, Marco A1 - Vanden-Eijnden, E. T1 - Markov State Models Based on Milestoning JF - J. Chem. Phys. Y1 - 2011 UR - http://publications.imp.fu-berlin.de/1022/ U6 - https://doi.org/10.1063/1.3590108 VL - 134 IS - 20 SP - 204105 ER - TY - JOUR A1 - Prinz, J.-H. A1 - Wu, Hao A1 - Sarich, Marco A1 - Keller, B. A1 - Fischbach, M. A1 - Held, M. A1 - Chodera, J. A1 - Schütte, Christof A1 - Noé, Frank T1 - Markov models of molecular kinetics JF - J. Chem. Phys. Y1 - 2011 UR - http://publications.imp.fu-berlin.de/944/ U6 - https://doi.org/10.1063/1.3565032 VL - 134 SP - 174105 ER - TY - JOUR A1 - von Kleist, Max A1 - Menz, Stephan A1 - Stocker, Hartmut A1 - Arasteh, Keikawus A1 - Huisinga, Wilhelm A1 - Schütte, Christof T1 - HIV Quasispecies Dynamics during Pro-active Treatment Switching JF - Plos One Y1 - 2011 UR - http://publications.imp.fu-berlin.de/1051/ U6 - https://doi.org/10.1371/journal.pone.0018204 VL - 6 IS - 3 SP - e18204 PB - Public Library of Science ER - TY - JOUR A1 - Frank, M. A1 - von Kleist, Max A1 - Kunz, A. A1 - Harms, G. A1 - Schütte, Christof A1 - Kloft, Ch. T1 - Quantifying the impact of nevirapine-based prophylaxis strategies to prevent mother-to-child transmission of HIV-1 JF - Antimicrob. Agents Chemother. Y1 - 2011 UR - http://publications.imp.fu-berlin.de/1093/ VL - 55 IS - 12 SP - 5529 EP - 5540 ER - TY - CHAP A1 - Bernhard, Stefan A1 - Zoukra, Kristine Al A1 - Schütte, Christof ED - Knets, I. ED - Brebbia, C. ED - Miftahof, R. ED - Kasyanov, V. ED - Popov, V. T1 - Statistical parameter estimation and signal classification in cardiovascular diagnosis T2 - Modelling in Medicine and Biology Y1 - 2011 UR - http://publications.imp.fu-berlin.de/1070/ VL - IX IS - 15 PB - WIT Press CY - Southampton & Boston ER - TY - JOUR A1 - Aiche, Stephan A1 - Reinert, Knut A1 - Schütte, Christof A1 - Hildebrand, Diana A1 - Schlüter, Hartmut A1 - Conrad, Tim T1 - Inferring Proteolytic Processes from Mass Spectrometry Time Series Data Using Degradation Graphs JF - PLoS ONE Y1 - 2012 UR - http://publications.imp.fu-berlin.de/1143/ U6 - https://doi.org/10.1371/journal.pone.0040656 VL - 7 IS - 7 SP - e40656 PB - Public Library of Science ER - TY - JOUR A1 - Weiss, Maximilian A1 - Paulus, Florian A1 - Steinhilber, D. A1 - Nikitin, Anatoly A1 - Haag, Rainer A1 - Schütte, Christof T1 - Estimating Kinetic Parameters for the Spontaneous Polymerization of Glycidol at Elevated Temperatures JF - MACROMOLECULAR THEORY and SIMULATIONS Y1 - 2012 UR - http://publications.imp.fu-berlin.de/1142/ U6 - https://doi.org/10.1002/mats.201200003 VL - 21 IS - 7 SP - 470 EP - 481 ER - TY - JOUR A1 - Djurdjevac Conrad, Natasa A1 - Bruckner, Stefanie A1 - Conrad, Tim A1 - Schütte, Christof T1 - Random Walks on Complex Modular Networks JF - Journal of Numerical Analysis, Industrial and Applied Mathematics Y1 - 2012 UR - http://publications.imp.fu-berlin.de/1090/ VL - 6 IS - 1-2 SP - 29 EP - 50 PB - European Society of Computational Methods in Sciences and Engineering ER - TY - JOUR A1 - Wang, Han A1 - Schütte, Christof A1 - Site, Luigi Delle T1 - Adaptive Resolution Simulation (AdResS): A Smooth Thermodynamic and Structural Transition from Atomistic to Coarse Grained Resolution and Vice Versa in a Grand Canonical Fashion. JF - J. Chem. Theo. Comp. Y1 - 2012 UR - http://publications.imp.fu-berlin.de/1182/ U6 - https://doi.org/10.1021/ct3003354 VL - 8 IS - 8 SP - 2878 EP - 2887 ER - TY - JOUR A1 - Senne, M. A1 - Trendelkamp-Schroer, B. A1 - Mey, A. A1 - Schütte, Christof A1 - Noé, Frank T1 - EMMA - A software package for Markov model building and analysis JF - Journal of Chemical Theory and Computation Y1 - 2012 U6 - https://doi.org/10.1021/ct300274u VL - 8 SP - 2223 EP - 2238 ER - TY - JOUR A1 - Djurdjevac Conrad, Natasa A1 - Sarich, Marco A1 - Schütte, Christof T1 - Estimating the eigenvalue error of Markov State Models JF - Multiscale Modeling & Simulation Y1 - 2012 UR - http://publications.imp.fu-berlin.de/914/ U6 - https://doi.org/10.1137/100798910 VL - 10 IS - 1 SP - 61 EP - 81 ER - TY - JOUR A1 - Rath, Barbara A1 - Yousef, Kaveh A1 - Katzenstein, D. A1 - Shafer, R. A1 - Schütte, Christof A1 - von Kleist, Max A1 - Merigan, T. T1 - HIV-1 Evolution in Response to Triple Reverse Transcriptase Inhibitor Induced Selective Pressure in vitro JF - PLoS ONE Y1 - 2013 UR - http://publications.imp.fu-berlin.de/1178/ U6 - https://doi.org/10.1371/journal.pone.0061102 VL - 8 IS - 4 PB - Public Library of Science ER - TY - JOUR A1 - Menz, Stephan A1 - Latorre, J. A1 - Schütte, Christof A1 - Huisinga, Wilhelm T1 - Hybrid Stochastic--Deterministic Solution of the Chemical Master Equation JF - SIAM Interdisciplinary Journal Multiscale Modeling and Simulation (MMS) Y1 - 2012 UR - http://publications.imp.fu-berlin.de/1039/ U6 - https://doi.org/10.1137/110825716 VL - 10 IS - 4 SP - 1232 EP - 1262 ER - TY - JOUR A1 - Winkelmann, Stefanie A1 - Schütte, Christof A1 - von Kleist, Max T1 - Markov Control Processes with Rare State Observation JF - Communications in Mathematical Sciences Y1 - 2012 UR - http://publications.imp.fu-berlin.de/1176/ VL - 12 IS - 859 ER - TY - JOUR A1 - Winkelmann, Stefanie A1 - Schütte, Christof A1 - von Kleist, Max T1 - Markov Control with Rare State Observation JF - International Journal of Biomathematics and Biostatistics Y1 - 2012 UR - http://publications.mi.fu-berlin.de/1177/ ER - TY - JOUR A1 - Sarich, Marco A1 - Schütte, Christof A1 - Vanden-Eijnden, E. T1 - Optimal Fuzzy Aggregation of Networks JF - Multiscale Modeling and Simulation Y1 - 2010 U6 - https://doi.org/10.1137/090758519 VL - 8 IS - 4 SP - 1535 EP - 1561 ER - TY - JOUR A1 - Noé, Frank A1 - Schütte, Christof A1 - Vanden-Eijnden, E. A1 - Reich, L. A1 - Weikl, T. T1 - Constructing the Full Ensemble of Folding Pathways from Short Off-Equilibrium Simulations JF - Proc. Natl. Acad. Sci. USA Y1 - 2009 UR - http://publications.imp.fu-berlin.de/826/ U6 - https://doi.org/10.1073/pnas.0905466106 VL - 106 IS - 45 SP - 19011 EP - 19016 ER - TY - JOUR A1 - Schütte, Christof A1 - Jahnke, Tobias T1 - Towards Effective Dynamics in Complex Systems by Markov Kernel Approximation JF - Mathematical Modelling and Numerical Analysis (ESAIM) Y1 - 2009 UR - http://publications.imp.fu-berlin.de/26/ U6 - https://doi.org/10.1051/m2an/2009027 VL - 43 IS - 4 SP - 721 EP - 742 PB - EDP Sciences ER - TY - JOUR A1 - Schütte, Christof A1 - Noé, Frank A1 - Meerbach, E. A1 - Metzner, Ph. A1 - Hartmann, Carsten T1 - Conformation Dynamics JF - Proceedings of the 6th International Congress on Industrial and Applied Mathematics, I. Jeltsch and G. Wanner (eds.), Y1 - 2009 UR - http://publications.imp.fu-berlin.de/110/ U6 - https://doi.org/10.4171/056-1/15 SP - 297 EP - 335 PB - EMS publishing house ER - TY - JOUR A1 - Fiedler, Georg Martin A1 - Leichtle, Alexander Benedikt A1 - Kase, Julia A1 - Baumann, Sven A1 - Ceglarek, Uta A1 - Felix, Klaus A1 - Conrad, Tim A1 - Witzigmann, Helmut A1 - Weimann, Arved A1 - Schütte, Christof A1 - Hauss, Johann A1 - Büchler, Markus A1 - Thiery, Joachim T1 - Serum Peptidome Profiling Revealed Platelet Factor 4 as a Potential Discriminating Peptide Associated With Pancreatic Cancer JF - Clinical Cancer Research Y1 - 2009 UR - http://publications.imp.fu-berlin.de/155/ U6 - https://doi.org/10.1158/1078-0432.CCR-08-2701 VL - 15 IS - 11 SP - 3812 EP - 3819 PB - American Association for Cancer Research, ER - TY - JOUR A1 - Hartmann, Carsten A1 - Schütte, Christof A1 - Kalibaeva, G. A1 - Pierro, M. A1 - Ciccotti, Giovanni T1 - Fast Simulation of Polymer Chains JF - J. Chem. Phys. Y1 - 2009 UR - http://publications.imp.fu-berlin.de/18/ U6 - https://doi.org/10.1063/1.3110603 VL - 130 SP - 144101 ER - TY - JOUR A1 - Metzner, Ph. A1 - Schütte, Christof A1 - Vanden-Eijnden, E. T1 - Transition Path Theory for Markov Jump Processes JF - Mult. Mod. Sim. Y1 - 2009 UR - http://publications.imp.fu-berlin.de/43/ U6 - https://doi.org/10.1137/070699500 VL - 7 IS - 3 SP - 1192 EP - 1219 ER - TY - JOUR A1 - Gräfe, Ch. A1 - Nordmeier, V. A1 - Schütte, Christof T1 - Computerspiel zum Thema Moleküldynamik für Schüler der 7.-10. Klasse, Experimentelles Protyping zur Entwicklung eines Lernspiels JF - Jahrestagung 2008 der GDCP (Gesellschaft für Didaktik der Chemie und Physik) Y1 - 2009 UR - http://publications.imp.fu-berlin.de/163/ VL - 1 SP - 77 EP - 79 PB - LIT VERLAG Dr. W. Hopf ER - TY - JOUR A1 - Metzner, Ph. A1 - Noé, Frank A1 - Schütte, Christof T1 - Estimating the Sampling Error JF - Phys. Rev. E Y1 - 2009 UR - http://publications.imp.fu-berlin.de/17/ U6 - https://doi.org/10.1103/PhysRevE.80.021106 VL - 80 IS - 2 SP - 021106 PB - American Physical Society ER - TY - CHAP A1 - Gräfe, Ch. A1 - Schütte, Christof A1 - Nordmeier, V. T1 - "Learner as creator" - SchülerInnen generieren eigene Lernspiele T2 - Didaktik der Physik - Bochum 2009 Y1 - 2009 UR - http://publications.imp.fu-berlin.de/806/ PB - Lehmanns Media CY - Berlin ER - TY - JOUR A1 - Latorre, J. A1 - Metzner, Ph. A1 - Hartmann, Carsten A1 - Schütte, Christof T1 - A Structure-preserving numerical discretization of reversible diffusions JF - Commun. Math. Sci. Y1 - 2011 UR - http://publications.imp.fu-berlin.de/896/ VL - 9 IS - 4 SP - 1051 EP - 1072 ER - TY - CHAP A1 - Bernhard, Stefan A1 - Zoukra, Kristine Al A1 - Schütte, Christof ED - Daskalaki, A. ED - Lazakidou, A. T1 - From non-invasive hemodynamic measurements towards patient-specific cardiovascular diagnosis T2 - Quality Assurance in Healthcare Service Delivery, Nursing and Personalized Medicine Y1 - 2010 UR - http://publications.imp.fu-berlin.de/945/ PB - Hershey, PA: Medical Information Science Reference ER - TY - JOUR A1 - Horenko, Illia A1 - Schütte, Christof T1 - On metastable conformational analysis of non-equilibrium biomolecular time series JF - Multiscale Modeling & Simulation Y1 - 2010 UR - http://publications.imp.fu-berlin.de/146/ U6 - https://doi.org/10.1137/080744347 VL - 8 IS - 2 SP - 701 EP - 716 ER - TY - JOUR A1 - Hartmann, Carsten A1 - Vulcanov, V.-M. A1 - Schütte, Christof T1 - Balanced Truncation of Second Order Systems JF - Multiscale Model. Simul. Y1 - 2010 UR - http://publications.imp.fu-berlin.de/28/ U6 - https://doi.org/10.1137/080732717 VL - 8 IS - 4 SP - 1348 EP - 1367 ER - TY - JOUR A1 - Latorre, J. A1 - Hartmann, Carsten A1 - Schütte, Christof T1 - Free energy computation by controlled Langevin processes JF - Procedia Computer Science Y1 - 2010 UR - http://publications.imp.fu-berlin.de/801/ U6 - https://doi.org/10.1016/j.procs.2010.04.179 VL - 1 IS - 1 SP - 1591 EP - 1600 ER - TY - JOUR A1 - Schütte, Christof A1 - Wulkow, Michael T1 - A Hybrid Galerkin-Monte-Carlo Approach to Higher-Dimensional Population Balances in Polymerization Kinetics JF - Macromol. React. Eng. Y1 - 2010 UR - http://publications.imp.fu-berlin.de/956/ U6 - https://doi.org/10.1002/mren.200900073 VL - 4 IS - 9-10 SP - 562 EP - 577 ER - TY - JOUR A1 - Marsalek, Ondrej A1 - Frigato, Tomaso A1 - VandeVondele, Joost A1 - Bradforth, Stephen E. A1 - Schmidt, Burkhard A1 - Schütte, Christof A1 - Jungwirth, Pavel T1 - Hydrogen Forms in Water by Proton Transfer to a Distorted Electron JF - J. Phys. Chem. B Y1 - 2010 UR - http://publications.imp.fu-berlin.de/818/ U6 - https://doi.org/10.1021/jp908986z VL - 114 IS - 2 SP - 915 EP - 920 ER - TY - CHAP A1 - Djurdjevac Conrad, Natasa A1 - Sarich, Marco A1 - Schütte, Christof T1 - On Markov State Models for Metastable Processes T2 - Proceedings of the International Congress of Mathematics, Hyderabad, India, Section Invited Talks. (ICM) 2010 Y1 - 2010 UR - http://publications.imp.fu-berlin.de/991/ ER - TY - JOUR A1 - Sarich, Marco A1 - Noé, Frank A1 - Schütte, Christof T1 - On the Approximation Quality of Markov State Models JF - Multiscale Model. Simul. Y1 - 2010 UR - http://publications.imp.fu-berlin.de/771/ U6 - https://doi.org/10.1137/090764049 VL - 8 IS - 4 SP - 1154 EP - 1177 ER - TY - JOUR A1 - Hartmann, Carsten A1 - Schütte, Christof A1 - Ciccotti, Giovanni T1 - On the linear response of mechanical systems with constraints JF - J. Chem. Phys. Y1 - 2010 UR - http://publications.imp.fu-berlin.de/794/ U6 - https://doi.org/10.1063/1.3354126 VL - 132 IS - 11 SP - 111103 ER - TY - JOUR A1 - Frigato, Tomaso A1 - VandeVondele, Joost A1 - Schmidt, Burkhard A1 - Schütte, Christof A1 - Jungwirth, Pavel T1 - Ab Initio Molecular Dynamics Simulation of a Medium-Sized Water Cluster Anion JF - J. Phys. Chem. A Y1 - 2008 UR - http://publications.imp.fu-berlin.de/13/ U6 - https://doi.org/10.1021/jp711545s VL - 112 IS - 27 SP - 6125 EP - 6133 ER - TY - JOUR A1 - Horenko, Illia A1 - Klein, Rupert A1 - Dolaptchiev, S. A1 - Schütte, Christof T1 - Automated Generation of Reduced Stochastic Weather Models I JF - Mult. Mod. Sim. Y1 - 2008 UR - http://publications.imp.fu-berlin.de/15/ U6 - https://doi.org/10.1137/060670535 VL - 6 IS - 4 SP - 1125 EP - 1145 ER - TY - JOUR A1 - Hartmann, Carsten A1 - Schütte, Christof T1 - Balancing of partially-observed stochastic differential equations JF - 47th IEEE Conference on Decision and Control Y1 - 2008 UR - http://publications.imp.fu-berlin.de/16/ U6 - https://doi.org/10.1109/CDC.2008.4739161 SP - 4867 EP - 4872 ER - TY - JOUR A1 - Horenko, Illia A1 - Schütte, Christof T1 - Dimension Reduction for Time Series with Hidden Phase Transitions and Economic Applications JF - Adv. Data Anal. Class., submitted Y1 - 2008 UR - http://publications.imp.fu-berlin.de/32/ ER - TY - JOUR A1 - Horenko, Illia A1 - Schütte, Christof T1 - Likelihood-Based Estimation of Multidimensional Langevin Models and its Application to Biomolecular Dynamics JF - Mult. Mod. Sim. Y1 - 2008 UR - http://publications.imp.fu-berlin.de/39/ U6 - https://doi.org/10.1137/070687451 VL - 7 IS - 2 SP - 731 EP - 773 ER - TY - JOUR A1 - Horenko, Illia A1 - Dittmer, E. A1 - Lankas, F. A1 - Maddocks, J. A1 - Metzner, Ph. A1 - Schütte, Christof T1 - Macroscopic Dynamics of Complex Metastable Systems JF - J. Appl. Dyn. Syst. Y1 - 2008 UR - http://publications.imp.fu-berlin.de/56/ U6 - https://doi.org/10.1137/050630064 VL - 7 IS - 2 SP - 532 EP - 560 ER - TY - JOUR A1 - Meerbach, E. A1 - Schütte, Christof T1 - Sequential Change Point Detection in Molecular Dynamics Trajectories JF - Journal of Multivariate Analysis, submitted Y1 - 2008 UR - http://publications.imp.fu-berlin.de/24/ ER - TY - JOUR A1 - Diederichs, Elmar A1 - Juditski, A. A1 - Spokoiny, V. A1 - Schütte, Christof T1 - Sparse Non-Gaussian Component Analysis JF - IEEE Transactions on Information Theory, submitted Y1 - 2008 UR - http://publications.imp.fu-berlin.de/42/ ER - TY - CHAP A1 - Gräfe, Ch. A1 - Schütte, Christof A1 - Nordmeier, V. T1 - Spielend lernen - ein Online-Computerspiel zur Moleküldynamik T2 - Didaktik der Physik ? Y1 - 2008 UR - http://publications.imp.fu-berlin.de/811/ PB - Lehmanns Media CY - Berlin ER - TY - JOUR A1 - Metzner, Ph. A1 - Horenko, Illia A1 - Schütte, Christof T1 - Generator Estimation of Markov Jump Processes Based on Incomplete Observations Nonequidistant in Time JF - Phys. Rev. E Y1 - 2007 UR - http://publications.imp.fu-berlin.de/36/ U6 - https://doi.org/10.1103/PhysRevE.76.066702 VL - 76 IS - 06 SP - 066702 ER - TY - JOUR A1 - Bornemann, Folkmar A. A1 - Nettesheim, Peter A1 - Schütte, Christof T1 - Quantum-classical molecular dynamics as an approximation to full quantum dynamics JF - J. Chem. Phys. Y1 - 1996 UR - http://publications.imp.fu-berlin.de/103/ U6 - https://doi.org/10.1063/1.471952 VL - 105 IS - 3 SP - 1074 EP - 1083 ER - TY - JOUR A1 - Schütte, Christof A1 - Zumbusch, Gerhard A1 - Brinkmann, Ralf T1 - Dynamics of Erbium-doped Waveguide Lasers JF - preprint Y1 - 1995 UR - http://publications.imp.fu-berlin.de/104/ ER - TY - GEN A1 - Schütte, Christof T1 - Smoothed Molecular Dynamics for Thermally Embedded Systems Y1 - 1995 UR - http://publications.imp.fu-berlin.de/105/ ER - TY - JOUR A1 - Schütte, Christof A1 - Dinand, Manfred T1 - Theoretical Modeling of Relaxation Oscillations in Er-Doped Wave-Guide Lasers JF - J. Lightw. Techn. Y1 - 1995 UR - http://publications.imp.fu-berlin.de/106/ VL - 13 IS - 1 SP - 14 EP - 23 ER - TY - JOUR A1 - Manz, Jörn A1 - Paramonov, G. A1 - Polasek, M. A1 - Schütte, Christof T1 - Overtone State-Selective Isomerization by a Series of Picosecond Infrared Laser Pulses - Model Simulations for Be2H3D JF - Isr. J. Chem. Y1 - 1994 UR - http://publications.imp.fu-berlin.de/107/ VL - 34 IS - 1 SP - 115 EP - 125 ER - TY - JOUR A1 - Schütte, Christof T1 - A Quasiresonant Smoothing Algorithm for the Fast Analysis of Selective Vibrational Excitation JF - Impact of Computing in Sci. Eng. Y1 - 1993 UR - http://publications.imp.fu-berlin.de/108/ U6 - https://doi.org/10.1006/icse.1993.1008 VL - 5 IS - 3 SP - 176 EP - 200 ER - TY - JOUR A1 - Schütte, Christof A1 - Wulkow, Michael T1 - Quantum Theory with Discrete Spectra and Countable Systems of Differential Equations - A Numerical Treatment of Raman Spectroscopy. JF - preprint Y1 - 1992 UR - http://publications.imp.fu-berlin.de/109/ ER - TY - JOUR A1 - Deuflhard, Peter A1 - Huisinga, Wilhelm A1 - Fischer, Alexander A1 - Schütte, Christof T1 - Identification of Almost Invariant Aggregates in Reversible Nearly Uncoupled Markov Chains JF - Lin. Alg. Appl. Y1 - 2000 UR - http://publications.imp.fu-berlin.de/84/ U6 - https://doi.org/10.1016/S0024-3795(00)00095-1 VL - 315 IS - 1-3 SP - 39 EP - 59 ER - TY - CHAP A1 - Schütte, Christof A1 - Huisinga, Wilhelm ED - Fiedler, B. ED - Grger, K. ED - Sprekels, Jürgen T1 - On Conformational Dynamics induced by Langevin Processes T2 - Equadiff 99 Y1 - 2000 UR - http://publications.imp.fu-berlin.de/131/ U6 - https://doi.org/10.1142/9789812792617_0234 VL - 2 SP - 1247 EP - 1262 PB - World Scientific ER - TY - CHAP A1 - Schütte, Christof A1 - Cordes, Frank ED - Esser, R. ED - Grassberger, P. ED - Grotendorst, J. ED - Lewerenz, M. T1 - On Dynamical Transitions between Conformational Ensembles T2 - Molecular Dynamics on Parallel Computers Y1 - 2000 UR - http://publications.imp.fu-berlin.de/132/ U6 - https://doi.org/10.1142/9789812793768_0002 SP - 32 EP - 45 PB - World Scientific ER - 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 - BOOK ED - Chipot, C. ED - Elber, R. ED - Laaksonen, A. ED - Leimkuhler, Benedict ED - Mark, A. ED - Schlick, T. ED - Schütte, Christof ED - Skeel, R. T1 - New Algorithms for Macromolecular Simulation T3 - Lecture Notes in Computational Science and Engineering Y1 - 2005 UR - http://publications.imp.fu-berlin.de/139/ VL - 49 PB - Springer 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 -