Life Sciences - Research Group of Sebastian Thallmair

Publications

Preprints

3. V. Thallmair, L. Schultz, S. J. Marrink, D. Oliver*, S. Thallmair*
A Second PI(4,5)P2 Binding Site Determines PI(4,5)P2 Sensitivity of the Tubby Domain
bioRxiv (2020).

2. V. Thallmair, L. Schultz, S. Evers, C. Goecke, S. Thallmair, M. G. Leitner, D. Oliver*
Local PI(4,5)P2 Pool Dynamics Detected by the Coincidence Biosensor TubbyCT Maintain the Integrity of ER-PM Junctions During PLC Signaling
bioRxiv (2020).

1. J. P. P. Zauleck, S. Thallmair, R. de Vivie-Riedle*
Revisiting an Approximation in the Wilson G-matrix Formalism and Its Impact on Molecular Quantum Dynamics
arXiv
(2017)
.

Public Outreach

2. S. Thallmair
Warum brauchen Pflanzen keine Sonnencreme?
public evening talk at the Nationalpark Haus St. Peter-Ording, Germany, 27/07/2019.

1. P. E. C. Melis, S. J. Marrink, S. Thallmair, A. Blass, V. Spandan Arza, J. Nijkamp, N. Janssen, G. Závodszky
On the Use of 3D Printing for Scientific Visualization
3D printing project for scientific and public outreach, 05/2017 – 06/2018.

Publications

33. S. Schönfeld, W. Bauer, S. Thallmair, G. Hörner, B. Weber*
Running in the Family: Molecular Factors Controlling Spin Crossover of Iron(II) Complexes with Schiff‐base Like Ligands
Z. anorg. allg. Chem., accepted (2020).

32. P. C. T. Souza*, S. Thallmair, P. Conflitti, J. C. Ramírez Palacios, R. Alessandri, S. Raniolo, V. Limongelli, S. J. Marrink*
Protein-Ligand Binding with the Coarse-Grained Martini Model
Nat. Commun. 11, 3714 (2020).

31. N. Liguori*, R. Croce, S. J. Marrink, S. Thallmair*
Molecular Dynamics Simulations in Photosynthesis
Photosynth. Res. 144, 273 (2020).

30. H. M. Khan*, P. C. T. Souza, S. Thallmair, J. Barnoud, A. H. De Vries, S. J. Marrink, N. Reuter*
Capturing choline-aromatics cation-π interactions in the MARTINI force field
J. Chem. Theory Comput. 16, 2550 (2020).

29. Q. Zhou, J. Chen, Y. Luan, P. A. Vainikka, S. Thallmair, S. J. Marrink, B. L. Feringa*, P. van Rijn*
Unidirectional Rotating Molecular Motors Dynamically Interact with Adsorbed Proteins to Direct the Fate of Mesenchymal Stem Cells
Sci. Adv. 6, eaay2756 (2020)

28. P. C. T. Souza, S. Thallmair, S. J. Marrink*, R. Mera-Adasme*
An Allosteric Pathway in SOD1 Unravels the Molecular Mechanism of the G93A ALS-Linked Mutation
J. Phys. Chem. Lett. 10, 7740 (2019)

27. R. Alessandri, P. C. T. Souza, S. Thallmair, M. N. Melo, A. H. De Vries, S. J. Marrink*
Pitfalls of the Martini Model
J. Chem. Theory Comput.
15, 5448 (2019)

26. S. Thallmair*, P. A. Vainikka, S. J. Marrink*
Lipid fingerprint and cofactor dynamcis of light-harvesting complex II in different membranes
Biophys. J. 116, 1446 (2019).

25. S. Thallmair*, S. J. Marrink
Chromophore arrangement in light-harvesting complex II influenced by the protein dynamics on the microsecond time scale
EPJ Web Conf. 205, 09039 (2019).

24. S. Thallmair*, H. I. Ingólfsson, S. J. Marrink*
Cholesterol Flip-Flop Impacts Domain Registration in Plasma Membrane Models
J. Phys. Chem. Lett. 9, 5527 (2018).

23. J. P. P. Zauleck, M. T. Peschel, F. Rott, S. Thallmair, R. de Vivie-Riedle*
Ultrafast reactive quantum dynamics coupled to classical solvent dynamics using an Ehrenfest approach
J. Phys. Chem. A 122, 2849 (2018).

22. S. Thallmair*, P. A. Vainikka, S. J. Marrink
Molecular dynamcis of light-harvesting complex II embedded in the thylakoid membrane
Biophys. J. 114, 522a (2018).

21. E. Riedle*, M. K. Roos, S. Thallmair, C. F. Sailer, N. Krebs, B. P. Fingerhut, R. de Vivie-Riedle*
Ultrafast photochemistry with two product channels: wavepacket motion through two distinct conical intersections
Chem. Phys. Lett. 683, 128-134 (2017).

20. D. Keefer, S. Thallmair, S. Matsika, R. de Vivie-Riedle*
Controlling photorelaxation in uracil with shaped laser pulses: A theoretical assessment
J. Am. Chem. Soc. 139, 5061-5066 (2017).

19. S. Thallmair, D. Keefer, F. M. Rott, R. de Vivie-Riedle*
Simulating the control of molecular reactions via modulated light fields: From gas phase to solution
J. Phys. B: At. Mol. Opt. Phys. 50, 082001 (2017).

18. J. P. P. Zauleck, S. Thallmair, M. Loipersberger, R. de Vivie-Riedle*
Two new methods to generate internal coordinates for molecular wave packet dynamics in reduced dimensions
J. Chem. Theory Comput. 12, 5698-5708 (2016).  

17. D. Keefer*, S. Thallmair, S. Matsika, R. de Vivie-Riedle
How to Control the Ultrafast Dynamics of Uracil with Shaped Laser Pulses: Theoretical Insights
in International Conference on Ultrafast Phenomena, Optical Society of America (2016), paper UTh3B.2.

16. D. Keefer*, S. Thallmair, J. P. P. Zauleck, R. de Vivie-Riedle
Optimal Control Theory for Molecular Reactions in Atomistic Surroundings
in International Conference on Ultrafast Phenomena, Optical Society of America (2016), paper UTh3B.5.

15. S. Thallmair, M. K. Roos, R. de Vivie-Riedle*
Design of specially adapted reactive coordinates to economically compute potential and kinetic energy operators including geometry relaxation
J. Chem. Phys. 144, 234104 (2016).

14. S. Thallmair, M. K. Roos, R. de Vivie-Riedle*
Molecular features in complex environment: Cooperative team players during excited state bond cleavage
Struct. Dyn. 3, 023601 (2016).

13. D. Keefer, S. Thallmair, J. P. P. Zauleck, R. de Vivie-Riedle*
A Multi Target Approach to Control Chemical Reactions in Their Inhomogeneous Solvent Environment
J. Phys. B: At. Mol. Opt. Phys. 48, 234003 (2015).

12. S. Thallmair, J. P. P. Zauleck, R. de Vivie-Riedle*
Quantum Dynamics in an Explicit Solvent Environment: A Photochemical Bond Cleavage Treated with a Combined QD/MD Approach
J. Chem. Theory Comput. 11, 1987-1995 (2015).

11. S. Thallmair*, J. P. P. Zauleck, R. de Vivie-Riedle
Quantum Dynamics of Molecular Reactions Directed by Explicit Solvent Environment
in: Ultrafast Phenomena XIX, K. Yamanouchi, S. Cundiff, R. de Vivie- Riedle, M. Kuwata-Gonokami, L. S. DiMauro (Eds.), Springer, 2015, 373-377.

10. S. Thallmair, M. Kowalewski, J. P. P. Zauleck, M. K. Roos, R. de Vivie-Riedle*
Quantum Dynamics of a Photochemical Bond Cleavage Influenced by the Solvent Environment: A Dynamic Continuum Approach
J. Phys. Chem. Lett. 5, 3480-3485 (2014).

9. S. Thallmair, R. Siemering, P. Kölle, M. Kling, M. Wollenhaupt, T. Baumert, R. de Vive-Riedle*
The Interplay of Nuclear and Electronic Motion in the Control of Molecular Processes: A Theoretical Perspective
in: Molecular Quantum Dynamics – from Theory to Applications, F. Gatti (Ed.), Springer, 2014, 213-248.

8. S. Thallmair, B. P. Fingerhut, R. de Vivie-Riedle*
Ground and Excited State Surfaces for the Bond Cleavage in Phenylmethylphenylphosphonium Ions
J. Phys. Chem. A 117, 10626-10633 (2013).

7. J. Ammer*, C. Nolte, K. Karagiosoff*, S. Thallmair, P. Mayer, R. de Vivie-Riedle, H. Mayr
Ion-Pairing of Phosphonium Salts in Solution: C–H∙∙∙Halogen and C–H∙∙∙π Hydrogen Bonds
Chem. Eur. J. 19, 14612-14630 (2013).

6. S. Thallmair*, M. Kowalewski, B. P. Fingerhut, C. F. Sailer, R. de Vivie-Riedle
Molecular Wave Packet Dynamics Decelerated by Solvent Environment: A Theoretical Approach
in: Ultrafast Phenomena XVIII, M. Chergui, S. Cundiff, A. Taylor, R. de Vivie-Riedle, K. Yamanouchi (Eds.), EPJ Web of Conferences 41, 05043 (2013).

5. C. F. Sailer, S. Thallmair, B. P. Fingerhut, C. Nolte, J. Ammer, H. Mayr, I. Pugliesi, R. de Vivie-Riedle, E. Riedle*
A Comprehensive Microscopic Picture of the Benzhydryl Radical and Cation Photogeneration and Interconversion Through Electron Transfer
Chem. Phys. Chem. 14, 1423-1437 (2013).

4. P. von den Hoff, S. Thallmair, M. Kowalewski, R. Siemering, R. de Vivie-Riedle*
Optimal Control Theory – Closing the Gap Between Theory and Experiment
Phys. Chem. Chem. Phys. 14, 14460-14485 (2012).

3. T. M. Pfaffeneder, S. Thallmair, W. Bauer, B. Weber*
Complete and Incomplete Spin Transitions in 1D Chain Iron(II) Compounds
New J. Chem. 35, 691-700 (2010)

2. C. Gollub, M. Kowalewski, S. Thallmair, R. de Vivie-Riedle*
Chemoselective Quantum Control of Carbonyl Bonds in Grignard Reactions Using Shaped Laser Pulses
Phys. Chem. Chem. Phys. 12, 15780-15787 (2010)

1. S. Thallmair, W. Bauer, B. Weber*
Strategies towards the Purposeful Design of Long-Range Ferromagnetic Ordering Due to Spin Canting
Polyhedron 28, 1796-1801 (2009).

these authors contributed equally

*(co)corresponding author