@misc{HorenkoWeiser, author = {Horenko, Illia and Weiser, Martin}, title = {Adaptive Integration of Multidimensional Molecular Dynamics with Quantum Initial Conditions}, url = {http://nbn-resolving.de/urn:nbn:de:0297-zib-6967}, number = {02-29}, abstract = {The paper presents a particle method framework for resolving molecular dynamics. Error estimators for both the temporal and spatial discretization are advocated and facilitate a fully adaptive propagation. For time integration, the implicit trapezoidal rule is employed, where an explicit predictor enables large time steps. The framework is developed and exemplified in the context of the classical Liouville equation, where Gaussian phase-space packets are used as particles. Simplified variants are discussed shortly, which should prove to be easily implementable in common molecular dynamics codes. A concept is illustrated by numerical examples for one-dimensional dynamics in double well potential.}, language = {en} } @misc{HorenkoSchmidtEhrenbergSchuette2006, author = {Horenko, Illia and Schmidt-Ehrenberg, Johannes and Sch{\"u}tte, Christof}, title = {Set-oriented dimension reduction: Localizing principal component analysis via hidden Markov models}, series = {Computational Life Sciences II}, volume = {4216}, journal = {Computational Life Sciences II}, publisher = {Springer}, pages = {98 -- 115}, year = {2006}, language = {en} } @article{HorenkoLorenzSchuetteetal.2005, author = {Horenko, Illia and Lorenz, S. and Sch{\"u}tte, Christof and Huisinga, Wilhelm}, title = {Adaptive Approach for Non-Linear Sensitivity Analysis of Reaction Kinetics}, series = {J. Comp. Chem.}, volume = {26}, journal = {J. Comp. Chem.}, number = {9}, doi = {10.1002/jcc.20234}, pages = {941 -- 948}, year = {2005}, language = {en} } @article{HorenkoDittmerSchuette2005, author = {Horenko, Illia and Dittmer, E. and Sch{\"u}tte, Christof}, title = {Reduced Stochastic Models for Complex Molecular Systems}, series = {Comp. Vis. Sci.}, volume = {9}, journal = {Comp. Vis. Sci.}, number = {2}, doi = {10.1007/s00791-006-0021-1}, pages = {89 -- 102}, year = {2005}, language = {en} } @inproceedings{HorenkoSchmidtEhrenbergSchuette2006, author = {Horenko, Illia and Schmidt-Ehrenberg, Johannes and Sch{\"u}tte, Christof}, title = {Set-oriented dimension reduction: Localizing principal component analysis via hidden Markov models}, series = {Computational Life Sciences II: Second International Symposium CompLife 2006, Cambridge (UK), Sept. 2006}, volume = {4216}, booktitle = {Computational Life Sciences II: Second International Symposium CompLife 2006, Cambridge (UK), Sept. 2006}, editor = {Berthold, Michael R. and Glen, Robert C. and Fischer, Ingrid}, publisher = {Springer}, doi = {10.1007/11875741_8}, pages = {74 -- 85}, year = {2006}, language = {en} } @incollection{MeerbachSchuetteHorenkoetal.2007, author = {Meerbach, E. and Sch{\"u}tte, Christof and Horenko, Illia and Schmidt, Burkhard}, title = {Metastable Conformational Structure and Dynamics}, series = {Analysis and Control of Ultrafast Photoinduced Reactions}, volume = {87}, booktitle = {Analysis and Control of Ultrafast Photoinduced Reactions}, editor = {K{\"u}hn, O. and W{\"o}ste, L.}, publisher = {Springer}, address = {Berlin}, doi = {10.1007/978-3-540-68038-3_9}, pages = {796 -- 806}, year = {2007}, language = {en} } @inproceedings{MeerbachDittmerHorenkoetal.2006, author = {Meerbach, E. and Dittmer, E. and Horenko, Illia and Sch{\"u}tte, Christof}, title = {Multiscale Modelling in Molecular Dynamics}, series = {Computer Simulations in Condensed Matter}, volume = {703}, booktitle = {Computer Simulations in Condensed Matter}, editor = {Ferrario, Mauro and Ciccotti, Giovanni and Binder, Kurt}, publisher = {Springer}, pages = {475 -- 497}, year = {2006}, language = {en} } @article{HorenkoDittmerFischeretal.2006, author = {Horenko, Illia and Dittmer, E. and Fischer, Alexander and Sch{\"u}tte, Christof}, title = {Automated Model Reduction for Complex Systems exhibiting Metastability}, series = {Mult. Mod. Sim.}, volume = {5}, journal = {Mult. Mod. Sim.}, number = {3}, doi = {10.1137/050623310}, pages = {802 -- 827}, year = {2006}, language = {en} } @article{HorenkoKleinDolaptchievetal.2008, author = {Horenko, Illia and Klein, Rupert and Dolaptchiev, S. and Sch{\"u}tte, Christof}, title = {Automated Generation of Reduced Stochastic Weather Models I}, series = {Mult. Mod. Sim.}, volume = {6}, journal = {Mult. Mod. Sim.}, number = {4}, doi = {10.1137/060670535}, pages = {1125 -- 1145}, year = {2008}, language = {en} } @article{HorenkoSchuette2010, author = {Horenko, Illia and Sch{\"u}tte, Christof}, title = {On metastable conformational analysis of non-equilibrium biomolecular time series}, series = {Multiscale Modeling \& Simulation}, volume = {8}, journal = {Multiscale Modeling \& Simulation}, number = {2}, doi = {10.1137/080744347}, pages = {701 -- 716}, year = {2010}, language = {en} } @article{HorenkoSalzmannSchmidtetal.2002, author = {Horenko, Illia and Salzmann, Ch. and Schmidt, Burkhard and Sch{\"u}tte, Christof}, title = {Quantum-Classical Liouville Approach to Molecular Dynamics}, series = {J. Chem. Phys.}, volume = {117}, journal = {J. Chem. Phys.}, number = {24}, doi = {10.1063/1.1522712}, pages = {11075 -- 11088}, year = {2002}, language = {en} } @article{HorenkoSchmidtSchuette2002, author = {Horenko, Illia and Schmidt, Burkhard and Sch{\"u}tte, Christof}, title = {Multidimensional Classical Liouville Dynamics with Quantum Initial Conditions}, series = {J. Chem. Phys.}, volume = {117}, journal = {J. Chem. Phys.}, number = {10}, doi = {10.1063/1.1498467}, pages = {4643 -- 4650}, year = {2002}, language = {en} } @article{HorenkoSchmidtSchuette2001, author = {Horenko, Illia and Schmidt, Burkhard and Sch{\"u}tte, Christof}, title = {A Theoretical Model for Molecules Interacting with Intense Laser Pulses}, series = {J. Chem. Phys.}, volume = {115}, journal = {J. Chem. Phys.}, number = {13}, doi = {10.1063/1.1398577}, pages = {5733 -- 5743}, year = {2001}, language = {en} } @article{HorenkoWeiserSchmidtetal.2004, author = {Horenko, Illia and Weiser, Martin and Schmidt, Burkhard and Sch{\"u}tte, Christof}, title = {Fully Adaptive Propagation of the Quantum-Classical Liouville Equation}, series = {J. Chem. Phys.}, volume = {120}, journal = {J. Chem. Phys.}, number = {19}, doi = {10.1063/1.1691015}, pages = {8913 -- 8923}, year = {2004}, language = {en} } @article{FischerWaldhausenHorenkoetal.2007, author = {Fischer, Alexander and Waldhausen, S. and Horenko, Illia and Meerbach, E. and Sch{\"u}tte, Christof}, title = {Identification of Biomolecular Conformations from Incomplete Torsion Angle Observations by Hidden Markov Models}, series = {J. Comp. Chem.}, volume = {28}, journal = {J. Comp. Chem.}, number = {15}, doi = {10.1002/jcc.20692}, pages = {2453 -- 2464}, year = {2007}, language = {en} } @article{MetznerHorenkoSchuette2007, author = {Metzner, Ph. and Horenko, Illia and Sch{\"u}tte, Christof}, title = {Generator Estimation of Markov Jump Processes Based on Incomplete Observations Nonequidistant in Time}, series = {Phys. Rev. E}, volume = {76}, journal = {Phys. Rev. E}, number = {06}, doi = {10.1103/PhysRevE.76.066702}, pages = {066702}, year = {2007}, language = {en} } @article{NoeHorenkoSchuetteetal.2007, author = {No{\´e}, Frank and Horenko, Illia and Sch{\"u}tte, Christof and Smith, J.}, title = {Hierarchical Analysis of Conformational Dynamics in Biomolecules}, series = {J. Chem. Phys.}, volume = {126}, journal = {J. Chem. Phys.}, number = {15}, doi = {10.1063/1.2714539}, pages = {155102}, year = {2007}, language = {en} } @article{HorenkoDittmerLankasetal.2008, author = {Horenko, Illia and Dittmer, E. and Lankas, F. and Maddocks, J. and Metzner, Ph. and Sch{\"u}tte, Christof}, title = {Macroscopic Dynamics of Complex Metastable Systems}, series = {J. Appl. Dyn. Syst.}, volume = {7}, journal = {J. Appl. Dyn. Syst.}, number = {2}, doi = {10.1137/050630064}, pages = {532 -- 560}, year = {2008}, language = {en} } @article{HorenkoSchuette2008, author = {Horenko, Illia and Sch{\"u}tte, Christof}, title = {Likelihood-Based Estimation of Multidimensional Langevin Models and its Application to Biomolecular Dynamics}, series = {Mult. Mod. Sim.}, volume = {7}, journal = {Mult. Mod. Sim.}, number = {2}, doi = {10.1137/070687451}, pages = {731 -- 773}, year = {2008}, language = {en} } @article{HorenkoSchuette2008, author = {Horenko, Illia and Sch{\"u}tte, Christof}, title = {Dimension Reduction for Time Series with Hidden Phase Transitions and Economic Applications}, series = {Adv. Data Anal. Class., submitted}, journal = {Adv. Data Anal. Class., submitted}, year = {2008}, language = {en} } @article{HorenkoHartmannSchuetteetal.2007, author = {Horenko, Illia and Hartmann, Carsten and Sch{\"u}tte, Christof and No{\´e}, Frank}, title = {Data-based Parameter Estimation of Generalized Multidimensional Langevin Processes}, series = {Phys. Rev. E}, volume = {76}, journal = {Phys. Rev. E}, number = {01}, doi = {10.1103/PhysRevE.76.016706}, pages = {016706}, year = {2007}, language = {en} }