Selected publications

1.  K. M. Schneider, K. Giehl and S. A. Baeurle, Development and application of an agent-based model for the simulation of the extravasation process of circulating tumor cells, Int. J. Numer. Meth. Biomed. Engng. 39(4), e3679 (2023); doi: 10.1002/cnm.3679

2. T. Thaingtamtanha and S. A. Baeurle, Study of protease-mediated processes initiating viral infection and cell-cell viral spreading of SARS-CoV-2, J. Mol. Model. 28, 224 (2022); doi: 10.1007/s00894-022-05206-8

3. S. Donets, A. Pershin and S. A. Baeurle, Computation of full polymer-based photovoltaic nanodevices using parametrized field-based multiscale solar-cell approach, Org. Electron. 22, 216-228 (2015); doi: 10.1016/j.orgel.2015.03.049  

4. A. Pershin, S. Donets and S. A. Baeurle, Photocurrent contribution form intersegmental mixing in donor-accepto-type polymer solar cells: A multiscale simulation study, Polymer 55, 3736-3745 (2014); doi: 10.1016/j.polymer.2014.06.038  

5. E. Peter, B. Dick, I Stambolic and S. A. Baeurle, Exploring the multiscale signaling behavior of phototropin1 from Chlamydomonas reinhardtii using a full-residue space kinetic Monte Carlo molecular dynamics technique, Proteins 82, 2018-2040 (2014); doi: 10.1002/prot.24556

6. A. Pershin, S. Donets and S. A. Baeurle, Performance enhancement of block-copolymer solar cells through tapering the donor-acceptor interface: A multiscale study, Polymer 55, 1507-1513 (2014); doi: 10.1016/j.polymer.2014.01.052

7. A. Pershin, S. Donets and S. A. Baeurle, A new multiscale modeling method for simulating the loss processes in polymer solar cell nanodevices, J. Chem. Phys. 136, 194102 (2012); doi: 10.1063/1.4712622

8. E. Peter, B. Dick and S. A. Baeurle, A novel computer simulation method for simulating the multiscale transduction dynamics of signal proteins, J. Chem. Phys. 136, 124112 (2012); doi: 10.1063/1.3697370 

9. E. Peter, B. Dick and S. A. Baeurle, Mechanism of signal transduction of the LOV2-Jα-photosensor from Avena Sativa, Nat. Commun. 1, 122 (2010); doi: 10.1038/ncomms1121

10. S. A. Baeurle, M. G. Kiselev, E. S. Mackarova and E. A. Nogovitsin, Effect of counterion behavior on the shear-compressive properties of chondroitin sulfate solution, Polymer 50, 1805-1813 (2009); doi: 10.1016/j.polymer.2009.01.066

11. S. A. Baeurle, T. Usami and A. A. Gusev, A new multiscale modeling approach for the prediction of mechanical properties of polymer-based nanomaterials, Polymer 47, 8604-8617 (2006); doi: 10.1016/j.polymer.2006.10.017

12. S. A. Baeurle, A. Hotta and A. A. Gusev, On the glassy state of multi-phase and pure polymer materials, Polymer 47, 6243-6235 (2006); doi: 10.1016/j.polymer.2006.05.076

13. S. A. Baeurle, A. Hotta and A. A. Gusev, A new semi-phenomenological approach to predict the stress relaxation behavior of thermoplastic elastomers, Polymer 46, 4344-4354 (2005); doi: 10.1016/j.polymer.2004.07.034

14. S. A. Baeurle, G. H. Fredrickson and A. A. Gusev, Prediction of elastic properties of a poly-(styrene-butadiene-styrene) copolymer using a mixed finite element approach, Macromolecules 37, 5784-5791 (2004); doi: 10.1021/ma035528d

15. S. A. Baeurle, Grand canonical auxiliary field Monte Carlo: a new technique for simulating open systems at high density, Comput. Phys. Commun. 157, 201-206 (2004); doi: 10.1016/j.comphy.2003.11.001

16. A. G. Moreira, S. A. Baeurle and G. H. Fredrickson, Global stationary phase and the sign problem, Phys. Rev. Lett. 91, 150201 (2003); doi: 10.1103/PhysRevLett.91.150201

17. S. A. Baeurle, Computation within the auxiliary field approach, J. Comput. Phys. 184, 540-558 (2003); doi: 10.1016/S0021-9991(02)00036-0

18. S. A. Baeurle, The stationary phase auxiliary field Monte Carlo method: a new strategy for reducing the sign problem of auxiliary field methodologies, Comput. Phys. Commun. 154, 111-120 (2003); doi: 10.1016/S0010-4655(03)00284-4

19. S. A. Baeurle, Method of Gaussian equivalent representation: a new technique for reducing the sign problem of functional integral methods, Phys. Rev. Lett. 89, 080602 (2002); doi: 10.1103/PhysRevLett.89.080602

20. S. A. Baeurle, R. Martonak and M. Parrinello, A field-theoretical approach to simulation in the classical canonical and grand-canonical ensemble, J. Chem. Phys. 117, 3027-3039 (2002); doi: 10.1063/1.1488587