@inproceedings{SchuetteBornemann1999, author = {Sch{\"u}tte, Christof and Bornemann, Folkmar A.}, title = {Approximation Properties and Limits of the Quantum-Classical Molecular Dynamics Model}, volume = {4}, booktitle = {Computational Molecular Dynamics}, editor = {Deuflhard, Peter and Hermans, J. and Leimkuhler, Benedict and Marks, A. and Reich, Sebastian and Skeel, R.}, publisher = {Springer}, pages = {380 -- 395}, year = {1999}, language = {en} } @inproceedings{DeuflhardDellnitzJungeetal.1999, author = {Deuflhard, Peter and Dellnitz, M. and Junge, Oliver and Sch{\"u}tte, Christof}, title = {Computation of Essential Molecular Dynamics by Subdivision Techniques}, volume = {4}, booktitle = {Computational Molecular Dynamics}, editor = {Deuflhard, Peter and Hermans, J. and Leimkuhler, Benedict and Marks, A. and Reich, Sebastian and Skeel, R.}, publisher = {Springer}, pages = {98 -- 115}, year = {1999}, language = {en} } @article{Schuette1999, author = {Sch{\"u}tte, Christof}, title = {Conformational Dynamics}, journal = {preprint}, year = {1999}, language = {en} } @article{SchuetteFischerHuisingaetal.1999, author = {Sch{\"u}tte, Christof and Fischer, Alexander and Huisinga, Wilhelm and Deuflhard, Peter}, title = {A Direct Approach to Conformational Dynamics based on Hybrid Monte Carlo}, volume = {151}, journal = {J. Comp. Phys}, number = {1}, doi = {10.1006/jcph.1999.6231}, pages = {146 -- 168}, year = {1999}, language = {en} } @article{HuisingaBestRoitzschetal.1999, author = {Huisinga, Wilhelm and Best, Christoph and Roitzsch, Rainer and Sch{\"u}tte, Christof and Cordes, Frank}, title = {From Simulation Data to Conformational Ensembles}, volume = {20}, journal = {J. Comp. Chem.}, number = {16}, doi = {10.1002/(SICI)1096-987X(199912)20:16<1760::AID-JCC8>3.0.CO;2-2}, pages = {1760 -- 1774}, year = {1999}, language = {en} } @article{FischerCordesSchuette1999, author = {Fischer, Alexander and Cordes, Frank and Sch{\"u}tte, Christof}, title = {Hybrid Monte Carlo with adaptive temperature choice}, volume = {121}, journal = {Comp. Phys. Comm.}, doi = {10.1016/S0010-4655(99)00274-X}, pages = {37 -- 39}, year = {1999}, language = {en} } @article{ConradLeichtleHagehuelsmannetal.2006, author = {Conrad, Tim and Leichtle, Alexander Benedikt and Hageh{\"u}lsmann, Andre and Diederichs, Elmar and Baumann, Sven and Thiery, Joachim and Sch{\"u}tte, Christof}, title = {Beating the Noise}, volume = {4216}, journal = {Lecture Notes in Computer Science}, publisher = {Springer}, pages = {119 -- 128}, year = {2006}, language = {en} } @inproceedings{WalterSchuette2006, author = {Walter, J. and Sch{\"u}tte, Christof}, title = {Conditional Averaging for Diffusive Fast-Slow Systems}, booktitle = {Analysis, Modeling and Simulation of Multiscale Problems}, editor = {Mielke, A.}, publisher = {Springer}, doi = {10.1007/3-540-35657-6_24}, pages = {647 -- 682}, year = {2006}, language = {en} } @inproceedings{DellnitzMoloMetzneretal.2006, author = {Dellnitz, M. and Molo, M. and Metzner, Ph. and Preis, R. and Sch{\"u}tte, Christof}, title = {Graph Algorithms for Dynamical Systems}, booktitle = {Analysis, Modeling and Simulation of Multiscale Problems}, editor = {Mielke, A.}, publisher = {Springer}, doi = {10.1007/3-540-35657-6_23}, pages = {619 -- 645}, year = {2006}, language = {en} } @article{MetznerSchuetteVandenEijnden2006, author = {Metzner, Ph. and Sch{\"u}tte, Christof and Vanden-Eijnden, E.}, title = {Illustration of Transition Path Theory on a Collection of Simple Examples}, volume = {125}, journal = {J. Chem. Phys.}, number = {8}, doi = {10.1063/1.2335447}, pages = {084110}, year = {2006}, 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}, 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} } @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}, 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} } @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}, volume = {26}, journal = {J. Comp. Chem.}, number = {9}, doi = {10.1002/jcc.20234}, pages = {941 -- 948}, year = {2005}, language = {en} } @article{HartmannSchuette2005, author = {Hartmann, Carsten and Sch{\"u}tte, Christof}, title = {A Constrained Hybrid Monte-Carlo Algorithm and the Problem of Calculating the Free Energy in Several Variables}, volume = {85}, journal = {Z. Angew. Math. Mech.}, number = {10}, doi = {10.1002/zamm.200410218}, pages = {700 -- 710}, year = {2005}, language = {en} } @article{MeerbachSchuetteFischer2005, author = {Meerbach, E. and Sch{\"u}tte, Christof and Fischer, Alexander}, title = {Eigenvalue Bounds on Restrictions of Reversible Nearly Uncoupled Markov Chains}, volume = {398}, journal = {Lin. Alg. Appl.}, doi = {10.1016/j.laa.2004.10.018}, pages = {141 -- 160}, year = {2005}, language = {en} } @article{HartmannSchuette2005, author = {Hartmann, Carsten and Sch{\"u}tte, Christof}, title = {A Geometric Approach to Constrained Molecular Dynamics and Free Energy}, volume = {3}, journal = {Comm. Math. Sci.}, number = {1}, pages = {1 -- 20}, year = {2005}, language = {en} } @article{AntonySchmidtSchuette2005, author = {Antony, Jens and Schmidt, Burkhard and Sch{\"u}tte, Christof}, title = {Nonadiabatic Effects on Peptide Vibrational Dynamics Induced by Conformational Changes}, volume = {122}, journal = {J. Chem. Phys.}, number = {1}, doi = {10.1063/1.1829057}, pages = {014309}, 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}, volume = {9}, journal = {Comp. Vis. Sci.}, number = {2}, doi = {10.1007/s00791-006-0021-1}, pages = {89 -- 102}, year = {2005}, language = {en} } @article{DellnitzNeumannSchuette2005, author = {Dellnitz, M. and Neumann, M. and Sch{\"u}tte, Christof}, title = {Special Issue on Matrices and Mathematical Biology}, volume = {398}, journal = {Lin. Alg. Appl.}, doi = {10.1016/j.laa.2004.12.006}, pages = {1 -- 245}, year = {2005}, language = {en} } @inproceedings{SchuetteForsterMeerbachetal.2005, author = {Sch{\"u}tte, Christof and Forster, R. and Meerbach, E. and Fischer, Alexander}, title = {Uncoupling-Coupling Techniques for Metastable Dynamical Systems}, volume = {40}, booktitle = {Domain Decomposition Methods in Science and Engineering}, editor = {Kornhuber, Ralf and Hoppe, Ronald H. W. and P{\~A}\copyrightriaux, J. and Pironneau, O. and Widlund, Olof and Xu, J.}, publisher = {Springer}, pages = {115 -- 129}, year = {2005}, language = {en} } @article{WalterSchuettePavliotisetal.2004, author = {Walter, J. and Sch{\"u}tte, Christof and Pavliotis, G. and Stuart, Andrew}, title = {Averaging of Stochastic Differential Equations}, journal = {preprint}, year = {2004}, language = {en} } @article{SchuetteWalterHartmannetal.2004, author = {Sch{\"u}tte, Christof and Walter, J. and Hartmann, Carsten and Huisinga, Wilhelm}, title = {An Averaging Principle for Fast Degrees of Freedom Exhibiting Long-Term Correlations}, volume = {2}, journal = {Multiscale Model. Simul.}, number = {3}, doi = {10.1137/030600308}, pages = {501 -- 526}, year = {2004}, language = {en} } @article{PreisDellnitzHesseletal.2004, author = {Preis, R. and Dellnitz, M. and Hessel, M. and Sch{\"u}tte, Christof and Meerbach, E.}, title = {Dominant Paths Between Almost Invariant Sets of Dynamical Systems}, journal = {preprint}, year = {2004}, 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}, volume = {120}, journal = {J. Chem. Phys.}, number = {19}, doi = {10.1063/1.1691015}, pages = {8913 -- 8923}, year = {2004}, language = {en} }