@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}, volume = {126}, journal = {J. Chem. Phys.}, number = {15}, doi = {10.1063/1.2714539}, pages = {155102}, year = {2007}, 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}, volume = {76}, journal = {Phys. Rev. E}, number = {01}, doi = {10.1103/PhysRevE.76.016706}, pages = {016706}, year = {2007}, 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}, volume = {28}, journal = {J. Comp. Chem.}, number = {15}, doi = {10.1002/jcc.20692}, pages = {2453 -- 2464}, year = {2007}, 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}, 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} } @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}, volume = {5}, journal = {Mult. Mod. Sim.}, number = {3}, doi = {10.1137/050623310}, pages = {802 -- 827}, year = {2006}, language = {en} } @article{HorenkoSchmidtSchuette2002, author = {Horenko, Illia and Schmidt, Burkhard and Sch{\"u}tte, Christof}, title = {Multidimensional Classical Liouville Dynamics with Quantum Initial Conditions}, volume = {117}, journal = {J. Chem. Phys.}, number = {10}, doi = {10.1063/1.1498467}, pages = {4643 -- 4650}, year = {2002}, 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}, volume = {117}, journal = {J. Chem. Phys.}, number = {24}, doi = {10.1063/1.1522712}, pages = {11075 -- 11088}, 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}, volume = {115}, journal = {J. Chem. Phys.}, number = {13}, doi = {10.1063/1.1398577}, pages = {5733 -- 5743}, year = {2001}, language = {en} } @misc{HorenkoWeiser2002, 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}, year = {2002}, 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}, volume = {4216}, journal = {Computational Life Sciences II}, publisher = {Springer}, pages = {98 -- 115}, year = {2006}, language = {en} }