@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{NoeSmithSchuette2007, author = {No{\´e}, Frank and Smith, J. and Sch{\"u}tte, Christof}, title = {A network-based approach to biomolecular dynamics}, volume = {NIC Series 36}, journal = {From Computational Biophysics to Systems Biology (CBSB07). Editors}, publisher = {John von Neumann Institute for Computing, J{\"u}lich}, 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} } @inproceedings{SchuetteNettesheim1999, author = {Sch{\"u}tte, Christof and Nettesheim, Peter}, title = {Nonadiabatic Effects in Quantum-Classical Molecular Dynamics}, booktitle = {Scientific Computing in Chemical Engineering II}, editor = {Keil, F. and Mackens, W. and Voss, H. and Werther, J.}, publisher = {Springer}, pages = {42 -- 56}, year = {1999}, language = {en} } @inproceedings{NettesheimSchuette1999, author = {Nettesheim, Peter and Sch{\"u}tte, Christof}, title = {Numerical Integrators for Quantum-Classical Molecular Dynamics}, 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 = {396 -- 411}, year = {1999}, language = {en} } @article{BornemannSchuette1999, author = {Bornemann, Folkmar A. and Sch{\"u}tte, Christof}, title = {On the Singular Limit of the Quantum-Classical Molecular Dynamics Model}, volume = {59}, journal = {J. Appl. Math.}, number = {4}, doi = {10.1137/S0036139997318834}, pages = {1208 -- 1224}, year = {1999}, language = {en} } @phdthesis{Schuette1999, author = {Sch{\"u}tte, Christof}, title = {Partial Wigner transforms and the quantum-classical Liouville equation}, year = {1999}, language = {en} } @article{FischerCordesSchuette1998, author = {Fischer, Alexander and Cordes, Frank and Sch{\"u}tte, Christof}, title = {Hybrid Monte Carlo with adaptive temperature in mixed-canonical ensemble}, volume = {19}, journal = {J. Comp. Chem.}, number = {15}, doi = {10.1002/(SICI)1096-987X(19981130)19:15<1689::AID-JCC2>3.0.CO;2-J}, pages = {1689 -- 1697}, year = {1998}, language = {en} } @article{BornemannSchuette1998, author = {Bornemann, Folkmar A. and Sch{\"u}tte, Christof}, title = {A mathematical investigation of the Car-Parrinello Method}, volume = {78}, journal = {Num. Math.}, number = {3}, doi = {10.1007/s002110050316}, pages = {359 -- 376}, year = {1998}, language = {en} } @article{SchuetteBornemann1997, author = {Sch{\"u}tte, Christof and Bornemann, Folkmar A.}, title = {Homogenization Approach to Smoothed Molecular Dynamics}, volume = {30}, journal = {Nonlinear Analysis}, number = {3}, doi = {10.1016/S0362-546X(97)00216-2}, pages = {1805 -- 1814}, year = {1997}, language = {en} }