Items where Year is 2005

A

Antony, J. and Schmidt, B. and Schütte, Ch. (2005) Nonadiabatic Effects on Peptide Vibrational Dynamics Induced by Conformational Changes. J. Chem. Phys., 122 (1). 014309.

Antony, J. and von Helden, G. and Meijer, G. and Schmidt, B. (2005) Anharmonic Midinfrared Vibrational Spectra of Benzoic Acid Monomer and Dimer. J. Chem. Phys., 123 (1). 014305.

B

Bafna, V. and Reinert, K. (2005) Mass Spectrometry and Computational Proteomics. In: Encyclopedia of Genetics, Genomics, Proteomics and Bioinformatics. Wiley-Eastern.

Bauer, M. and Klau, G. W. and Reinert, K. (2005) Fast and Accurate Structural RNA Alignment by Progressive Lagrangian Relaxation. In: Proceedings of the 1st International Symposium on Computational Life Science (CompLife-05).

Bauer, M. and Klau, G. W. and Reinert, K. (2005) Multiple Structural RNA Alignment with Lagrangian Relaxation. In: Proceedings of the 5th Workshop on Algorithms Bioinformatics (WABI-05).

Bernhard, S. (2005) Oscillatory flow in a tube with time-dependent wall deformation and its application to Myocardial Bridges. ESAIM: Proc., 14 . pp. 25-40.

Bodirsky, M. and Gröpl, C. and Johannsen, D. and Kang, M. (2005) A direct decomposition of 3-connected planar graphs. In: Proceedings of the 17th Annual International Conference on Formal Power Series and Algebraic Combinatorics (FPSAC05).

Bodirsky, M. and Gröpl, C. and Kang, M. (2005) Sampling Unlabeled Biconnected Planar Graphs. In: Proceedings of the 16th Annual International Symposium on Algorithms and Computation (ISAAC05).

D

Dellnitz, M. and Neumann, M. and Schütte, Ch. (2005) Special Issue on Matrices and Mathematical Biology. Lin. Alg. Appl., 398 . pp. 1-245.

G

Gonzalez, L. and Manz, J. and Schmidt, B. and Shibl, M. F. (2005) Optical resolution of oriented enantiomers via photodissociation: Quantum simulations for H2POSD. Phys. Chem. Chem. Phys., 7 (24). pp. 4096-4101.

Gröpl, C. (2005) An Algorithm for Feature Finding in LC/MS Raw Data. In: Computational Proteomics.

Gröpl, C. and Hildebrandt, A. and Lange, E. and Lövenich, S. and Sturm, M. (2005) OpenMS - Software for Mass Spectrometry. UNSPECIFIED.

Gröpl, C. and Hildebrandt, A. and Lange, E. and Sturm, M. (2005) OpenMS - a generic open source framework for HPLC/MS-based proteomics. UNSPECIFIED.

Gröpl, C. and Lange, E. and Reinert, K. and Sturm, M. and Huber, Ch. and Mayr, B. M. and Klein, C. L. (2005) Algorithms for the automated absolute quantification of diagnostic markers in complex proteomics samples. In: Proceedings of the 1st International Symposium on Computational Life Science (CompLife05).

H

Hartmann, C. and Schütte, Ch. (2005) A Constrained Hybrid Monte-Carlo Algorithm and the Problem of Calculating the Free Energy in Several Variables. Z. Angew. Math. Mech., 85 (10). pp. 700-710.

Hartmann, C. and Schütte, Ch. (2005) A Geometric Approach to Constrained Molecular Dynamics and Free Energy. Comm. Math. Sci., 3 (1). pp. 1-20.

Horenko, I. and Dittmer, E. and Schütte, Ch. (2005) Reduced Stochastic Models for Complex Molecular Systems. Comp. Vis. Sci., 9 (2). pp. 89-102.

Horenko, I. and Lorenz, S. and Schütte, Ch. and Huisinga, W. (2005) Adaptive Approach for Non-Linear Sensitivity Analysis of Reaction Kinetics. J. Comp. Chem., 26 (9). pp. 941-948.

Huisinga, W. and Schmidt, Bernd (2005) Metastability and Dominant Eigenvalues of Transfer Operators. In: New Algorithms for Macromolecular Simulation.

K

Kiljunen, T. and Schmidt, B. and Schwentner, N. (2005) Aligning and Orienting Molecules Trapped in Octahedral Crystal Fields. Phys. Rev. A, 72 (5). 053415.

Kiljunen, T. and Schmidt, B. and Schwentner, N. (2005) Intense-Field Alignment of Molecules Confined in Octahedral Field. Phys. Rev. Lett., 94 (12). p. 123003.

Klein, C. L. and Kohlbacher, O. and Reinert, K. (2005) Reference methods and materials in standardisation and quality assurance (abstract). FEBS Journal, 272 (Supplement 1). pp. 490-504.

Klein, R. (2005) Multiple spacial scales in engineering and atmospheric low Mach number flows. ESAIM: Mathematical Modelling and Numerical Analysis (M2AN), 39 . pp. 537-559. ISSN 0764-583X

Klein, R. and Schmidt, H. and Carqué, G. and Münch, M. and Oevermann, M. (2005) Mehrskalen-asymptotische Verfahren zur Kontrolle thermoakustischer Prozesse in Brennkammern. In: SFB 557, Teilprojekt B8, 17. März 2005, Berlin. (Unpublished)

Krause, R. and Sander, O. (2005) Fast solving of contact problems on complicated geometries. In: Domain Decomposition Methods in Science and Engineering XIII. Lecture Notes in Computational Science and Engineering, 40 . Springer, Berlin, pp. 495-502. ISBN 978-3-540-22523-2

L

Lange, E. and Gröpl, C. and Reinert, K. and Hildebrandt, A. (2005) High-accuracy peak picking of proteomics data. In: Computational Proteomics.

Lasser, C. and Teufel, St. (2005) Propagation through conical crossings: An asymptotic semigroup. Comm. Pure Appl. Math., 58 (9). pp. 1188-1230.

Lorenz, K. and Jahnke, T. and Lubich, Ch. (2005) Adiabatic Integrators for Highly Oscillatory Second-Order Linear Differential Equations with Time-Varying Eigendecomposition. BIT Num. Math., 45 (1). pp. 91-115.

M

Meerbach, E. and Schütte, Ch. and Fischer, A. (2005) Eigenvalue Bounds on Restrictions of Reversible Nearly Uncoupled Markov Chains. Lin. Alg. Appl., 398 . pp. 141-160.

Mikusky, E. and Owinoh, A.Z. and Klein, R. (2005) On the influence of diabatic effects on the motion of 3D-mesoscale vortices within a baroclinic shear flow. In: Third MIT Conference on Computational Fluid and Solid Mechanics, June 14-17, 2005.

N

Noé, F. and Ille, F. and Smith, J. C. and Fischer, S. (2005) Automated Computation of Low-Energy Pathways for Complex Rearrangements in Proteins: Application to the conformational switch of Ras p21. Proteins, 59 . pp. 534-544.

O

Owinoh, A.Z. and Hunt, J. and Orr, A. and Clark, P. and Klein, R. and Fernando, H. and Nieuwstadt, F. (2005) Effects Of Changing Surface Heat Flux On Atmospheric Boundary-Layer Flow Over Flat Terrain. Boundary Layer Meterology, 116 (2). pp. 331-361.

R

Rack, A. (2005) Prediction of Post-translational Modifications of Proteins from 2-DE/MS Data. Masters thesis, Freie Universität Berlin.

Reinert, K. and Kohlbacher, O. and Gröpl, C. and Lange, E. and Schulz-Trieglaff, O. and Sturm, M. and Pfeifer, N. (2005) OpenMS - A Framework for Quantitative HPLC/MS-Based Proteomics. In: Computational Proteomics.

S

Schatzmann, M. and Britter, R. (2005) Quality assurance and improvement of micro-scale meteorological models. International Journal of Environment and Pollution . (Submitted)

Schmidt, H. and Klein, R. (2005) Flexible flame structure modelling in a flame front tracking scheme. Analysis and Numerics for Conservation Laws . pp. 405-427. ISSN 978-3-540-24834-7 (Print) 978-3-540-27907-5 (Online)

Schulz-Trieglaff, O. (2005) Modelling the Randomness in Biological Systems. UNSPECIFIED.

Schulz-Trieglaff, O. (2005) Software Platforms for Computational Proteomics. In: Computational Proteomics.

Schütte, Ch. and Forster, R. and Meerbach, E. and Fischer, A. (2005) Uncoupling-Coupling Techniques for Metastable Dynamical Systems. In: Domain Decomposition Methods in Science and Engineering.

V

Vater, S. (2005) A New Projection Method for the Zero Froude Number Shallow Water Equations. Technical Report. Potsdam Institute for Climate Impact Research.

von Larcher, T. and Egbers, C. (2005) Dynamics of baroclinic instabilities using methods of non-linear time series analysis. Springer Proceedings in Physics, 101 . Springer Verlag, Progress in Turbulence. ISBN 978-3-540-23216-2

von Larcher, T. and Egbers, C. (2005) Dynamics of baroclinic wave pattern in transition zones between different flow regimes. Journal of Physics: Conference Series, 14 . pp. 162-167.

von Larcher, T. and Egbers, C. (2005) Experiments on transitions of baroclinic waves in a differentially heated rotating annulus. Nonlinear Processes in Geophysics, 12 . pp. 1033-1041. ISSN 1023-5809 (Print); 1607-7946 (Online)

von Larcher, T. and Egbers, C. (2005) Untersuchung von übergangszonen barokliner Wellen mit LDA und Strömungsvisualisierung. Lasermethoden in der Strömungsmesstechnik - neuere Entwicklungen und Anwendungen . Deutsche Gesellschaft für Laser Anemometrie, Tagungsband "Lasermethoden in der Strömungsmesstechnik". ISBN 3-9805613-2-1

W

Wolski, E. and Lalowski, M. and Martus, P. and Giavalisco, P. and Gobom, J. and Sickmann, A. and Lehrach, H. and Reinert, K. (2005) Transformation and other factors of the peptide mass spectormetry pairwise peaklist comparison process. BMC Bioinformatics, 6 (285). http://www.biomedcentral.com/1471-2105/6/285.

Wolski, W. E. and Lalowski, M. and Jungblut, P. and Reinert, K. (2005) Calibration of mass spectrometric peptide mass fingerprint data without specific external or internal calibrants. BMC Bioinformatics, 6 (203). http://www.biomedcentral.com/1471-2105/6/203.