title: Single molecule force spectroscopy data and BD- and MD simulations on the blood protein von Willebrand factor.
abstract: We here give information for a deeper understanding of single molecule force spectroscopy (SMFS) data through the example of the blood protein von Willebrand factor (VWF). It is also shown, how fitting of rupture forces versus loading rate profiles in the molecular dynamics (MD) loading-rate range can be used to demonstrate the qualitative agreement between SMFS and MD simulations. The recently developed model by Bullerjahn, Sturm, and Kroy (BSK) was used for this demonstration. Further, Brownian dynamics (BD) simulations, which can be utilized to estimate the lifetimes of intramolecular VWF interactions under physiological shear, are described. For interpretation and discussion of the methods and data presented here, we would like to directly point the reader to the related research paper, "Mutual A domain interactions in the force sensing protein von Willebrand Factor" (Posch et al., 2016) [1].
authors: Department of Applied Experimental Biophysics, Institute of Biophysics, Johannes Kepler University, Linz, Austria.
authors: Sandra
authors: S
authors: Posch
authors: Molecular Biomechanics Group, Heidelberg Institute for Theoretical Studies, Heidelberg, Germany.
authors: Camilo
authors: C
authors: Aponte-Santamaría
authors: Department of Physics, FU Berlin, Berlin, Germany.
authors: Richard
authors: R
authors: Schwarzl
authors: Center for Advanced Bioanalysis GmbH (CBL), Linz, Austria.
authors: Andreas
authors: A
authors: Karner
authors: Department of Physics, FU Berlin, Berlin, Germany.
authors: Matthias
authors: M
authors: Radtke
authors: Molecular Biomechanics Group, Heidelberg Institute for Theoretical Studies, Heidelberg, Germany.
authors: Frauke
authors: F
authors: Gräter
authors: Department of Pediatric Hematology and Oncology, University Medical Center Hamburg -Eppendorf, Hamburg, Germany.
authors: Tobias
authors: T
authors: Obser
authors: Department of Pediatric Hematology and Oncology, University Medical Center Hamburg -Eppendorf, Hamburg, Germany.
authors: Gesa
authors: G
authors: König
authors: Department of Pediatric Hematology and Oncology, University Medical Center Hamburg -Eppendorf, Hamburg, Germany.
authors: Maria A
authors: MA
authors: Brehm
authors: Department of Applied Experimental Biophysics, Institute of Biophysics, Johannes Kepler University, Linz, Austria.
authors: Hermann J
authors: HJ
authors: Gruber
authors: Department of Physics, FU Berlin, Berlin, Germany.
authors: Roland R
authors: RR
authors: Netz
authors: Theory Department, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany.
authors: Carsten
authors: C
authors: Baldauf
authors: Department of Pediatric Hematology and Oncology, University Medical Center Hamburg -Eppendorf, Hamburg, Germany.
authors: Reinhard
authors: R
authors: Schneppenheim
authors: Institute of Biochemistry, Biocenter, Goethe-University Frankfurt, Frankfurt/Main, Germany.
authors: Robert
authors: R
authors: Tampé
authors: Department of Applied Experimental Biophysics, Institute of Biophysics, Johannes Kepler University, Linz, Austria; Center for Advanced Bioanalysis GmbH (CBL), Linz, Austria.
authors: Peter
authors: P
authors: Hinterdorfer
keywords: Atomic force microscopy; Brownian dynamics simulation; Molecular dynamics simulation; Single molecule force spectroscopy; von Willebrand factor