• Structure and dynamics of the platelet integrin-binding C4 domain of von Willebrand factor. Xu ER, von Bülow S, Chen PC, Lenting PJ, Kolšek K, Aponte-Santamaría C, Simon B, Foot J, Obser T,  Schneppenheim R, Gräter F, Denis CV, Wilmanns M, Hennig J. Blood. 2018 Oct 10. pii: blood-2018-04-843615. doi: 10.1182/blood-2018-04-843615. [Epub ahead of print]

  • Autoregulation of von Willebrand factor function by a disulfide bond switch. Butera D, Passam F, Ju L, Cook KM, Woon H, Aponte-Santamaría C, Gardiner E, Davis AK, Murphy DA, Bronowska A, Luken BM, Baldauf C, Jackson S, Andrews R, Gräter F, Hogg PJ. Science advances (2018) 4 : eaaq1477.



  • Mutual A domain interactions in the force sensing protein von Willebrand factor. Posch S, Aponte-Santamaría C, Schwarzl R, Karner A, Radtke M, Gräter F, Obser T, König G, Brehm MA, Gruber HJ, Netz RR, Baldauf C, Schneppenheim R, Tampé R, Hinterdorfer P. Journal of structural biology  (2017)197 : 57-64.

  • Mutation G1629E Increases von Willebrand Factor Cleavage via a Cooperative Destabilization Mechanism. Aponte-Santamaría C,  Lippok S, Mittag JJ, Obser T, Schneppenheim R, Baldauf C, Gräter F, Budde U, Rädler JO. Biophysical J. (2017) 112 : 57-65.

  • Accessibility explains preferred thioldisulfide isomerization in a protein domain. Kolšek K, Aponte-Santamaría C, Gräter F. (2017) Scientific Reports 7, 9858

  • von Willebrand factor is dimerized by protein disulfide isomerase. Lippok S, Kolšek K, Löf A, Eggert D, Vanderlinden W, Müller JP, König G, Obser T, Röhrs K, Schneppenheim S, Budde U, Baldauf C, Aponte-Santamaría C, Gräter F, Schneppenheim R, Rädler JO, Brehm MA. Blood. 2016 Mar 3;127(9):1183-91.

  • Single molecule force spectroscopy data and BD- and MD simulations on the blood protein von Willebrand factor. Posch S, Aponte-Santamaría C, Schwarzl R, Karner A, Radtke M, Gräter F, Obser T, König G, Brehm MA, Gruber HJ, Netz RR, Baldauf C, Schneppenheim R, Tampé R,,Hinterdorfer P. Data in brief (2016) 8 : 1080-1087.

  • Force-sensitive autoinhibition of the von Willebrand factor is mediated by interdomain interactions C. Aponte-Santamaría, V. Huck, S. Posch, A. K. Bronowska, S. Grässle, M. A. Brehm, Obser, R. Schneppenheim, P. Hinterdorfer, S. W. Schneider, C. Baldauf, F. Gräter 2015 Biophys. J. 108(9):2312-21

  • VWD type 2A phenotypes IIC, IID and IIE: A day in the life of shear stressed mutant VWF. Brehm M, Huck V, Aponte-Santamaría C, Obser T, Grässle S, Oyen F, Budde U, Schneppenheim S, Baldauf C, Gräter F, Schneider S, Schneppenheim R. Thrombosis and Haemostasis. 2014; 112 : 96-108

  • on Willebrand disease type 2A phenotypes IIC, IID and IIE: A day in the life of shear-stressed mutant von Willebrand factor. MA Brehm, V Huck, C Aponte-Santamaría, T Obser, S Grässle, F Oyen, U Budde, S Schneppenheim, C Baldauf, F Gräter, SW Schneider, R Schneppenheim Thromb Haemost. 112: 96-108

  • von Willebrand factor directly interacts with DNA from neutrophil extracellular traps. S. Grässle, V. Huck, K. I. Pappelbaum, C. Gorzelanny, C. Aponte-Santamaría, C. Baldauf, F. Gräter, R. Schneppenheim, T. Obser, S. W. Schneider (2014). Arterioscler Thromb Vasc Biol., 34(7):1382-9





  • Baldauf C, Pagel K, Warnke S, von Helden G, Koksch B, Blum V, Scheffler M. How Cations Change Peptide Structure. Chemistry - A European Journal. 2013;19:11224-11234



  • Baldauf, C.; Hofmann, H.-J., Ab initio MO Theory - An Important Tool in Foldamer Research: Prediction of Helices in Oligomers of ω-Amino Acids, Helv. Chim. Acta 2012 (95), 2348-2383.

  • Chen, J.; Edwards, S. A.; Gräter, F.; Baldauf, C., On the cis to trans isomerization of prolyl-peptide bonds under tension, J. Phys. Chem. B 2012 (31), 9346-9351. 

  • W. Li, T. Rudack, K. Gerwert, F. Gräter, and J. Schlitter, Exploring the multi-dimensional free energy surface of phosphoester hydrolysis with constrained qm/mm dynamics, Journal of Chemical Theory and Computation (2012).

  • S. Edwards, J. Wagner, and F. Gräter,  Dynamic prestress in a globular protein, PLoS Comput. Biol., 8(5), (2012).

  • I. B. Baldus and F. Gräter, Mechanical force can fine-tune redox potentials of disulfide bonds, Biophys. J., 102(3):622-629 (2012).



  • Rezaei Araghi, R.; Baldauf, C.; Gerling, U. I. M.; Cadicamo, C. D.; Koksch, B., A systematic study of fundamentals in α-helical coiled coil mimicry by alternating sequences of β- and γ-amino acids, Amino Acids 2011 (41), 733-742.

  • Zhou, M.; Dong, X.; Baldauf, C.; Chen, H.; Zhou, Y.; Springer, T. A.; Luo, X.; Zhong, C.; Gräter, F.; Ding, J., A novel calcium-binding site of von Willebrand factor A2 domain regulates its cleavage by ADAMTS13, Blood 2011 (117), 4623-4631.

  • F. Xia, A. K. Bronowska, S. Cheng, and F. Gräter, Base-catalyzed peptide hydrolysis is insensitive to mechanical stress, J Phys Chem B., 115(33):10126-32 (2011).

  • F. Gräter, Strained molecules: Insights from force distribution analysis,  (2011), In P. Comba, editor, Modeling of Molecular Properties, Wiley-VCH,  pages 301-310.

  • S. Xiao, S. A. Edwards, and F. Gräter, A new transferable forcefield for simulating the mechanics of caco3 crystals, The Journal of Physical Chemistry, 115(41):20067-20075 (2011). 

  • P. Strnad, V. V. Usachov, C. Debès, F. Gräter, D. A. D. Parry, and B.M Omary, Unique amino acid signatures that are evolutionarily conserved distinguish simple-type, epidermal and hair keratins,  Journal of Cell Science, 124(24):4221-4232 (2011). 

  • M. Cetinkaya, S. Xiao, and F. Gräter,  Effects of crystalline subunit size on silk fiber mechanics,  Soft Matter, 7(18):8142-8148 (2011). 

  • F. Berkemeier, M. Bertz, S. Xiao, N. Pinotsis, M. Wilmanns, F. Gräter, and M. Rief, Fast folding -helices as reversible strain absorbers in the muscle protein myomesin, Proc. Nat. Acad. Sci., 108(34):14139-44 (2011).

  • W. Stacklies, C. Seifert, and F. Gräter ,Implementation of force distribution analysis for molecular dynamics simulations, BMC Bioinformatics, 12(101) (2011). 

  • F. Xia, D. Thirumalai, and F. Gräter, Minimum energy compact structures in force-quench olyubiquitin folding are domain swapped, Proc. Nat. Acad. Sci., 108(17):6963-8 (2011). 

  • M. Cetinkaya, S. Xiao, B. Markert, W. Stacklies, and F. Gräter,  Silk fiber mechanics from multiscale force distribution analysis, Biophys. J., 100(5):1298-305 (2011). 

  • M. Cetinkaya, S. Xiao, and F. Gräter, Bottom-up computational modeling of semi-crystalline fibers: From atomistic to continuum scale, Phys. Chem. Chem. Phys., 13(22):10426-9, (2011). 

  • M. Zhou, X. Dong, C. Baldauf, H. Chen, Y. Zhou, T. A. Springer, X. Luo, C. Zhong, F. Gräter, and J. Ding, A novel calcium-binding site of von willebrand factor a2 domain regulates its cleavage by adamts13, Blood., 117(5):4623-4631 (2011).

  • S. Xiao, W. Stacklies, C. Debès, and F. Gräter, Force distribution determines optimal length of -sheet crystals for mechanical robustness,  Soft Matter, 7(11):1308 - 1311 (2011).