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Number of items: 91.


Aiche, S. (2013) Inferring Proteolytic Processes from Mass Spectrometry Time Series Data. PhD thesis, Freie Universität Berlin.

Andreotti, S. and Reinert, K. and Canzar, S. (2013) The duplication-loss small phylogeny problem: from cherries to trees. Journal of Computational Biology, 20 (9). pp. 643-59.


Baldauf, M. and Brdar, S. (2013) An analytic solution for linear gravity waves in a channel as a test for numerical models using the non-hydrostatic, compressible Euler equations. Quarterly Journal of the Royal Meteorological Society .

Banisch, Ralf and Hartmann, C. (2013) Meshless discretization of LQ-type stochastic control problems. arXiv preprint, arXiv: . (Unpublished)

Benacchio, T. and Bonaventura, L. (2013) Absorbing boundary conditions: a spectral collocation approach. International Journal for Numerical Methods in Fluids, 72 (10.1002/fld.3768). pp. 913-936. ISSN Online: 1097-0363

Berninger, H. and Kornhuber, R. and Sander, O. (2013) Heterogeneous substructuring methods for coupled surface and subsurface flow. In: Domain Decomposition Methods in Science and Engineering XX. Lecture Notes in Computational Science and Engineering, 91 . Springer Berlin Heidelberg, pp. 427-434. ISBN 978-3-642-35274-4

Blomberg, S. and Hoffmann, M. and Gustafson, J. and Martin, N. M. and Fernandes, V. R. and Borg, A. and Liu, Z. and Chang, R. and Matera, S. and Reuter, K. and Lundgren, E. (2013) In Situ X-Ray Photoelectron Spectroscopy of Model Catalysts: At the Edge of the Gap. Physical Review Letters, 110 (11). p. 117601.

Bobusch, B. and Berndt, P. and Paschereit, O. C. and Klein, R. (2013) Shockless explosion combustion - An innovative way of efficient constant volume combustion in gas turbines. In: 24th ICDERS Conference Proceedings, , 2013, Taipei, Taiwan.

Bordás, R. and Roloff, CH. and Thévenin, D. and Shaw, R.A. (2013) Experimental determination of droplet collision rates in turbulence. New Journal of Physics, 15 (045010 ).

Braack, M. and Taschenberger, N. (2013) Hierarchical a posteriori residual based error estimators for bilinear finite elements. Int. J. Numer. Anal. Model., 10 (2). pp. 466-480. (Submitted)

Bruckner, S. and Hüffner, F. and Komusiewicz, Ch. and Niedermeier, R. (2013) Evaluation of ILP-based approaches for partitioning into colorful components. In: Experimental Algorithms. Lecture Notes in Computer Science, 7933 (7933). Springer, Heidelberg, pp. 176-187. ISBN 978-3-642-38526-1 (print) / 978-3-642-38527-8 (online)

Bruckner, S. and Kayser, B. and Conrad, T. O. F. (2013) Finding Modules in Networks with Non-modular Regions. Lecture Notes in Computer Science (Proceedings of SEA 2013), 7933 . pp. 188-199. ISSN 0302-9743


Delle Site, L. (2013) Multidisziplinarität in Deutschland: Mehrwert oder Beschränkung? Physik Journal (12). p. 17.

Delle Site, L. and Ghiringhelli, L. M. and Ceperley, D.M. (2013) Electronic Energy Functionals: Levy-Lieb principle within the Ground State Path Integral Quantum Monte Carlo. International Journal of Quantum Chemistry, 113 . p. 155.

Dolaptchiev, S. and Klein, R. (2013) A multi-scale model for the planetary and synoptic motions in the atmosphere. J. Atmos. Sci., 70 (9). pp. 2963-2981. ISSN Online:1520-0469; Print: 0022-4928

de Wiljes, J. and Majda, A.J. and Horenko, I. (2013) An adaptive Markov Chain Monte Carlo approach to time series clustering of processes with regime transition behavior. SIAM Multiscale Modeling & Simulation, 11 (2). pp. 415-441. ISSN print: 1540-3459; online: 1540-3467

de la Garza, L. and Krüger, J. and Schärfe, Ch. and Röttig, M. and Aiche, S. and Reinert, K. and Kohlbacher, O. (2013) From the Desktop to the Grid: conversion of KNIME Workflows to gUSE. In: IWSG (International Workshop on Science Gateways), 3-5 June 2013, Zurich, Switzerland.


Enciso , M. and Schütte, Ch. and Delle Site, L. (2013) pH-dependent Response of Coiled Coils: A Coarse-Grained Molecular Simulation Study. Molecular Physics, 111 (22-23). pp. 3363-3371. ISSN 0026-8976

Enciso , M. and Schütte, Ch. and Delle Site, L. (2013) pH-dependent coarse-grained model of peptides. Soft Matter, 9 (26). pp. 6118-6127.


Faelber, K. and Gao, S. and Held, M. and Posor, Y. and Haucke, V. and Noé, F. and Daumke, O. (2013) Oligomerization of dynamin superfamily proteins in health and disease. In: Progress in Molecular Biology and Translational Science. Elsevier, pp. 411-443.


Gräser, C. (2013) Nonsmooth Schur-Newton methods for nonsmooth saddle point problems. Preprint 1004, Matheon Berlin .

Gräser, C. and Kornhuber, R. and Sack, U. (2013) Time discretizations of anisotropic Allen-Cahn equations. IMA Journal of Numerical Analysis, 33 (4). pp. 1226-1244. ISSN 0272-4979

Gul, Rahim and Bernhard, Stefan (2013) Local sensitivity analysis of cardiovascular system parameters. International Journal of Scientific and Engineering Research (IJSER), 4 (7). pp. 2648-2661. ISSN 2229-5518

Gupta, Pooja and Reinsch , Norbert and Spötter, Andreas and Conrad, T. O. F. and Bienefeld, Kaspar (2013) Accuracy of the unified approach in maternally influenced traits - illustrated by a simulation study in the honey bee (Apis mellifera). BMC Genetics, 14 (36).


Haack, F. and Fackeldey, K. and Röblitz, S. and Scharkoi, O. and Weber, M. and Schmidt, B. (2013) Adaptive spectral clustering with application to tripeptide conformation analysis. J. Chem. Phys., 139 (19). p. 194110.

Hardering, H. (2013) Numerical approximation of capillary surfaces in a negative gravitational field. Interfaces and Free Boundaries, 15 (3). pp. 263-280. ISSN 1463-9971

Hartmann, C. and Banisch, Ralf and Sarich, M. and Badowski, T. and Schütte, Ch. (2013) Characterization of Rare Events in Molecular Dynamics. Entropy (Special Issue), 16 (1). pp. 350-376. ISSN 1099-4300

Hartmann, C. and Schäfer-Bung, B. and Thöns-Zueva, A. (2013) Balanced averaging of bilinear systems with applications to stochastic control. SIAM J. Control Optim., 51 (3). pp. 2356-2378.

Hartmann, C. and Yanao, Tomohiro (2013) The falling cat problem and shape effects in small molecules in a random environment: a case study. Molecular Physics, 111 (22-23). pp. 3534-3545. ISSN 0026-8976


Jouvet, G. and Bueler, E. and Gräser, C. and Kornhuber, R. (2013) A nonsmooth Newton multigrid method for a hybrid, shallow model of marine ice sheets. Recent Advances in Scientific Computing and Applications, 586 . pp. 208-217. ISSN 0271-4132

Jouvet, G. and Gräser, C. (2013) An adaptive Newton multigrid method for a model of marine ice sheets. Journal of Computational Physics, 252 . pp. 419-437. ISSN 0021-9991


Kanda, M. and Inagaki, A. and Miyamoto, T. and Gryschka, M. and Raasch, S. (2013) A New Aerodynamic Parameterization for Real Urban Surfaces. Boundary-Layer Meteorology, 148 . pp. 357-377.

Kantcheva, A. K. and Quick, M. and Shi, L. and Winther, A.-M. L. and Stolzenberg, S. and Weinstein, H. and Javitch, J. A. and Nissen, P. (2013) Chloride binding site of neurotransmitter sodium symporters. Proceedings of the National Academy of Sciences, 110 (21). p. 8489. ISSN 0027-8424

Kumar, B. and Schumacher, J. and Shaw, R.A. (2013) Cloud microphysical effects of turbulent mixing and entrainment. Theoretical and Computational Fluid Dynamics , 27 (3-4). pp. 361-376. ISSN Print: 0935-4964; Online: 1432-2250

Kunnen, R. P. J. and Siewert, C. and Meinke, M. and Schröder, W. and Beheng, K.D. (2013) Numerically determined geometric collision kernels in spatially evolving isotropic turbulence relevant for droplets in clouds. Atmospheric Research, 127 . pp. 8-21. ISSN 0169-8095


Latorre, J.C. and Pavliotis, G. A. and Kramer, P. R. (2013) Corrections to Einstein's relation for Brownian motion in a tilted periodic potential. J. Stat. Phys., 150 (4). pp. 776-803. ISSN 0022-4715

Leichtle, A. and Ceglarek, U. and Weinert, P. and Nakas, C. T. and Nuoffer, J.-M. and Kase, J. and Conrad, T. O. F. and Witzigmann, H. and Thiery, J. and Fiedler, G. M. (2013) Pancreatic carcinoma, pancreatitis, and healthy controls - metabolite models in a three-class diagnostic dilemma. Metabolomics, 9 (3). pp. 677-687. ISSN 1573-3890

Lie, Han Cheng and Fackeldey, Konstantin and Weber, Marcus (2013) A Square Root Approximation of Transition Rates for a Markov State Model. SIAM Journal on Matrix Analysis and Applications, 34 (2). p. 738. ISSN 0895-4798

Lindner, Benjamin and Yi, Zheng and Prinz, J.-H. and Smith, J. C. and Noé, F. (2013) Dynamic Neutron Scattering from Conformational Dynamics I: Theory and Markov models. J. Chem. Phys., 139 . p. 175101.


Müller, A. and Behrens, J. and Giraldo, F.X. and Wirth, V. (2013) Comparison between adaptive and uniform discontinuous Galerkin simulations in dry 2D bubble experiments. Journal of Computational Physics, 235 . pp. 371-393.

Münch, M. (2013) CFD-basierte Ingenieurmethoden im Brandschutz - Möglichkeiten und Grenzen. In: 2. Darmstädter Ingenieurkongress Bau und Umwelt, 12. und 13. März 2013, TU Darmstadt.

Münch, M. (2013) Konzept zur Absicherung von CFD-Simulationen im Brandschutz und in der Gefahrenabwehr. INURI-Verlag. ISBN 978-3-944809-00-7

Münch, M. and Gerber, S. and Oevermann, M. (2013) Analyse von verschiedenen Verbrennungsmodellen im Hinblick auf Brandsimulationen in praktischen Geoemtrien. In: 3. Magdeburger Brand- und Explosionsschutztag, 21./22. März 2013, Otto-von-Guericke Universität Magdeburg.

Münch, M. and Kaiser, G. (2013) Verbrennungsdynamik, Rauchgastoxizität und ihre Folgen. Eine kleine Argumentationshilfe für die Brandschutzaufklärung. schadenprisma, 1 . pp. 4-8.


Nahnsen, S. and Bielow, C. and Reinert, K. and Kohlbacher, O. (2013) Tools for Label-free Peptide Quantification. Molecular & Cellular Proteomics, 12 (3). pp. 549-556. ISSN 1535-9476

Neu, V. and Bielow, C. and Gostomski, I. and Wintringer, R. and Braun, R. and Reinert, K. and Schneider, P. and Stuppner, H. and Huber, C. (2013) Rapid and Comprehensive Impurity Profiling of Synthetic Thyroxine by Ultrahigh-Performance Liquid Chromatography–High-Resolution Mass Spectrometry. Analytical Chemistry, 85 (6). pp. 3309-3317. ISSN 0003-2700

Neu, V. and Bielow, C. and Schneider, P. and Reinert, K. and Stuppner, H. and Huber, C. (2013) Investigation of Reaction Mechanisms of Drug Degradation in the Solid State: A Kinetic Study Implementing Ultrahigh-Performance Liquid Chromatography and High-Resolution Mass Spectrometry for Thermally Stressed Thyroxine. Analytical Chemistry, 85 (4). pp. 2385-2390. ISSN 0003-2700

Nikitin, A. and Wulkow, M. and Schütte, Ch. (2013) Modeling of Free Radical Styrene/Divinylbenzene Copolymerization with the Numerical Fractionation Technique. Macromolecular Theory and Simulation, 22 (9). pp. 475-489.

Noé, F. (2013) Markov Models of Molecular Kinetics. In: Encyclopedia of Biophysics. Springer, pp. 1385-1394.

Noé, F. and Nüske, F. (2013) A variational approach to modeling slow processes in stochastic dynamical systems. SIAM Multiscale Model. Simul., 11 . pp. 635-655.

Noé, F. and Wu, H. and Prinz, J.-H. and Plattner, N. (2013) Projected and Hidden Markov Models for calculating kinetics and metastable states of complex molecules. J. Chem. Phys., 139 . p. 184114.


Papke, A. and Battiato, I. (2013) A reduced complexity model for dynamic similarity in obstructed shear flows. Geophysical Research Letters, 40 (15). pp. 3888-3892.

Pattyn, F. and Perichon, L. and Durand, G. and Favier, L. and Gagliardini, O. and Hindmarsh, R. and Zwinger, T. and Albrecht, T. and Cornford, S. and Docquier, D. and Fuerst, J. and Goldberg, G. and Gudmundsson, G. H. and Humbert, A. and Huetten, M. and Huybrechts, P. and Jouvet, G. and Kleiner, T. and Larour, E. and Martin, D. (2013) Grounding-line migration in plan-view marine ice-sheet models: Results of the ice2sea MISMIP3d intercomparison. Journal of Glaciology, 59 (215). pp. 410-422. ISSN 0022-1430

Paulus, F. and Weiss, M. E. R. and Steinhilber, D. and Nikitin, A. and Schütte, Ch. and Haag, R. (2013) Anionic Ring-Opening Polymerization Simulations for Hyperbranched Polyglycerols with Defined Molecular Weights. Macromolecules, 46 (21). pp. 8458-8466. ISSN 0024-9297

Peuker, Sebastian and Cukkemane, Abhishek and Held, M. and Noé, F. and Kaupp, Benjamin and Seifert, Reinhard (2013) Kinetics of ligand-receptor interaction reveals an induced-fit mode of binding in a cyclic nucleotide-activated protein. Biophys. J., 104 . pp. 63-74.

Plattner, N. and Doll, J. D. and Meuwly, M. (2013) Overcoming the Rare Event Sampling Problem in Biological Systems with Infinite Swapping. Journal of Chemical Theory and Computation, 9 (9). pp. 4215-4224. ISSN 1549-9618

Pluharova, E. and Marsalek, O. and Schmidt, B. and Jungwirth, P. (2013) Ab Initio Molecular Dynamics Approach to Quantitative Description of Ion Pairing in Water. J. Phys. Chem. Lett., 4 (23). pp. 4177-4181.

Posor, Y. and Eichhorn-Gruenig, M. and Puchkov, D. and Schöneberg, J. and Ullrich, A. and Lampe, A. and Müller, R. and Zarbakhsh, S. and Gulluni, F. and Hirsch, E. and Krauss, M. and Schultz, C. and Schmoranzer, J. and Noé, F. and Haucke, V. (2013) Spatiotemporal control of endocytosis by phosphatidylinositol-3,4-bisphosphate. Nature, 499 . pp. 233-237.

Pérez-Hernández, G. and Paul, F. and Giorgino, T. and de Fabritiis, G. and Noé, F. (2013) Identification of slow molecular order parameters for Markov model construction. J. Chem. Phys., 139 . 015102.

Pérez-Hernández, G. and Schmidt, B. (2013) Anisotropy of the Water-Carbon Interaction: Molecular Simulations of Water in Low-Diameter Carbon Nano-Tubes. Phys. Chem. Chem. Phys., 15 (14). pp. 4995-5006.


Rath, B. A. and Yousef, K. P. and Katzenstein, D. K. and Shafer, R. W. and Schütte, Ch. and von Kleist, M. and Merigan, T. C. (2013) In vitro HIV-1 Evolution in Response to Triple Reverse Transcriptase Inhibitors & In Silico Phenotypic Analysis. PLoS ONE, 8 (4). e61102. ISSN 1932-6203

Rath , B. and Tief, F. and Karsch, K. and Muehlhans, S. and Obermeier, P. and Adamou, E. and Chen, X. and Seeber, L. and Peiser, Ch. and Hoppe, Ch. and von Kleist, M. and Conrad, T. O. F. and Schweiger, B. (2013) Towards a personalized approach to managing of influenza infections in infants and children - food for thought and a note on oseltamivir. Infectious Disorders - Drug Targets, 13 (1). pp. 25-33. ISSN 2212-3989

Rath, B. and von Kleist, M. and Castillo, M. E. and Kolevic, L. and Caballero, P. and Soto-Castellares, G. and Amedee, A. M. and Robinson, J.E. and Katzenstein, D. K. and Van Dyke, R.B. and Oberhelman, R. (2013) Antiviral Resistance and Correlates of Virologic Failure in the first Cohort of HIV-Infected Children Gaining Access to Structured Antiretroviral Therapy in Lima, Peru: A Cross-Sectional Analysis. BMC Infectious Diseases, 13 (1).

Remmler, S. and Fruman, M. D. and Hickel, S. (2013) Direct numerical simulation of a breaking inertia-gravity wave. Journal of Fluid Mechanics, 722 . pp. 424-436.

Rieper, F. and Hickel, S. and Achatz, U. (2013) A conservative integration of the pseudo-incompressible equations with implicit turbulence parameterization. Monthly Weather Review , 141 (3). pp. 861-886. ISSN Online: 1520-0493; Print: 0027-0644


Sander, O. (2013) Coupling geometrically exact cosserat rods and linear elastic continua. In: Domain Decomposition Methods in Science and Engineering XX. Lecture Notes in Computational Science and Engineering, 91 . Springer Berlin Heidelberg, pp. 443-450. ISBN 978-3-642-35274-4

Sander, O. (2013) Geodesic finite elements in spaces of zero curvature. In: Numerical Mathematics and Advanced Applications 2011. Proceedings of ENUMATH 2011, the 9th European Conference on Numerical Mathematics and Advanced Applications, Leicester, September 2011 . Springer Berlin Heidelberg, pp. 449-457. ISBN 978-3-642-33133-6

Sander, O. and Klapproth, C. and Youett, J. and Kornhuber, R. and Deuflhard, P. (2013) Towards an efficient numerical simulation of complex 3D knee joint motion. Computing and Visualization in Science, 16 (3). pp. 119-138. ISSN 1432-9360

Sarich, M. and Banisch, Ralf and Hartmann, C. and Schütte, Ch. (2013) Markov State Models for Rare Events in Molecular Dynamics. Entropy (Special Issue), 16 (1). pp. 258-286. ISSN 1099-4300

Schaller, Christoph (2013) STORMicroscopy: A Mathematical Analysis. Masters thesis, FU Berlin.

Scheck, L. and Jones, S. and Heuveline , V. (2013) Singular Vectors for barotropic, hurricane-like vortices in horizontal shear: Structure and perturbation growth mechanisms. Journal of the Atmospheric Sciences . ISSN Online: 1520-0469 Print: 0022-4928 (Submitted)

Schmidt, B. and Lorenz, U. (2013) WavePacket 4.9: A Matlab program package for quantum-mechanical wavepacket propagation and time-dependent spectroscopy. Freely available at

Schöneberg, J. and Noé, F. (2013) ReaDDy - a software for particle based reaction diffusion dynamics in crowded cellular environments. PLoS ONE, 8 . e74261. ISSN 1932-6203

Schütte, Ch. and Sarich, M. (2013) Metastability and Markov State Models in Molecular Dynamics: Modeling, Analysis, Algorithmic Approaches. Courant Lecture Notes, 24 . American Mathematical Society. ISBN 0821843591

Siewert, C. and Kunnen, R. P. J. and Meinke, M. and Schröder, W. (2013) Numerical Investigation of the Combined Effects of Gravity and Turbulence on the Motion of Small and Heavy Particles. In: New Results in Numerical and Experimental Fluid Mechanics IX. Springer Berlin Heidelberg. (Submitted)

Siewert, C. and Kunnen, R. P. J. and Meinke, M. and Schröder, W. (2013) Orientation Statistics and Settling Velocity of Ellipsoids in Decaying Turbulence. Atmospheric Research . (In Press)

Siragusa, E. and Weese, D. and Reinert, K. (2013) Fast and accurate read mapping with approximate seeds and multiple backtracking. Oxford Journals, 41 (7). e78. ISSN Print ISSN 0305-1048; Online ISSN 1362-4962

Siragusa, E. and Weese, D. and Reinert, K. (2013) Scalable string similarity search/join with approximate seeds and multiple backtracking. In: Proceedings of the Joint EDBT/ICDT 2013 Workshops, Genoa, Italy.

Steger, Katrin and Bollmann, Stefan and Noé, F. and Doose, S. (2013) Systematic evaluation of fluorescence correlation spectroscopy data analysis on the nanosecond time scale. Phys. Chem. Chem. Phys., 15 . pp. 10435-10445.

Steijger, T. and Abril, J. F. and Engström, P. G. and Kokocinski, F. and The RGASP Consortium, and Richard, H. and Schulz, M. H. and Weese, D. and Hubbard, T. and Guigó, R. and Harrow, J. and Bertone, P. (2013) Assessment of transcript reconstruction methods for RNA-seq. Nature Methods, 10 (12). pp. 1177-1184.


Trendelkamp-Schroer, B. and Noé, F. (2013) Efficient Bayesian estimation of Markov model transition matrices with given stationary distribution. J. Phys. Chem., 138 . p. 164113.


Vercauteren, N. and Destouni, G. and Dahlberg, C.J. and Hylander, K. (2013) Fine-resolved, near-coastal spatiotemporal variation of temperature in response to insolation. Journal of Applied Meteorology and Climatology, 52 (5). pp. 1208-1220. ISSN Online: 1558-8432 Print: 1558-8424

von Larcher, T. and Fournier, A. and Hollerbach, R. (2013) The influence of a sloping bottom endwall on the linear stability in the thermally driven baroclinic annulus with a free surface. Theoretical and Computational Fluid Dynamics , 27 (3-4). pp. 433-451. ISSN Print: 0935-4964; Online: 1432-2250


Wang, H. and Hartmann, C. and Schütte, Ch. (2013) Linear response theory and optimal control for a molecular system under nonequilibrium conditions. Molecular Physics, 111 . pp. 3555-3564. ISSN 0026-8976

Wang, H. and Hartmann, C. and Schütte, Ch. and Delle Site, L. (2013) Grand-canonical-like molecular-dynamics simulations by using an adaptive-resolution technique. Phys. Rev. X, 3 . 011018.

Weese, D. (2013) Indices and Applications in High-Throughput Sequencing. PhD thesis, Freie Universität Berlin.

Wehmeyer, C and Schrader, M and Andrienko, D and Sebastiani, D (2013) Water-Free Proton Conduction in Hexakis(p-Phosphonatophenyl)benzene Nanochannels. The Journal of Physical Chemistry C, 117 (23). p. 12366. ISSN 1932-7447

Winkelmann, S. and Schütte, Ch. and von Kleist, M. (2013) Markov Control Processes with Rare State Observation: Sensitivity Analysis with Respect to Optimal Treatment Strategies against HIV-1. International Journal of Biomathematics and Biostatistics, 2 (1). ISSN 0973-7340

Wolf, S and Hinkel, J., and Hallier, M. and Bisaro, A. and Lincke, D. and Ionescu, C. and Klein, R.J.T. (2013) Clarifying vulnerability definitions and assessments using formalisation. International Journal of Climate Change Strategies and Management, 5 (1). ISSN 1756-8692


Yi, Zheng and Lindner, Benjamin and Prinz, J.-H. and Noé, F. and Smith, J. C. (2013) Dynamic Neutron Scattering from Conformational Dynamics II: Application using Molecular Dynamics Simulation and Markov modeling. J. Chem. Phys., 139 . p. 175102.


Zerck, A. and Nordhoff, E. and Lehrach, H. and Reinert, K. (2013) Optimal precursor ion selection for LC-MALDI MS/MS. BMC Bioinformatics, 14 (1). p. 56. ISSN 1471-2105

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