Opening of the blood-brain barrier tight junction due to shock wave induced bubble collapse: a molecular dynamics simulation study.

Passage of a shock wave across living organisms may produce bubbles in the blood vessels and capillaries. It was suggested that collapse of these bubbles imposed by an impinging shock wave can be responsible for the damage or even destruction of the blood-brain barrier. To check this possibility, we performed molecular dynamics computer simulations on systems that contained a model of tight junction from the blood-brain barrier. In our model, we represent the tight junction by two pairs of interacting proteins, claudin-15. Some of the simulations were done in the absence of a nanobubble, some in its presence. Our simulations show that when no bubble is present in the system, no damage to tight junction is observed when the shock wave propagates across it. In the presence of a nanobubble, even when the impulse of the shock wave is relatively low, the implosion of the bubble causes serious damage to our model tight junction.

[1]  M. Berkowitz,et al.  Shock Wave Induced Collapse of Arrays of Nanobubbles Located Next to a Lipid Membrane: Coarse-Grained Computer Simulations. , 2015, The journal of physical chemistry. B.

[2]  M. Berkowitz,et al.  Mechanism of membrane poration by shock wave induced nanobubble collapse: a molecular dynamics study. , 2015, The journal of physical chemistry. B.

[3]  Hartwig Wolburg,et al.  Transmembrane proteins of the tight junctions at the blood-brain barrier: structural and functional aspects. , 2015, Seminars in cell & developmental biology.

[4]  O. Nureki,et al.  Crystal Structure of a Claudin Provides Insight into the Architecture of Tight Junctions , 2014, Science.

[5]  M. Berkowitz,et al.  Shock wave interaction with a phospholipid membrane: coarse-grained computer simulations. , 2014, The Journal of chemical physics.

[6]  Massimiliano Bonomi,et al.  PLUMED 2: New feathers for an old bird , 2013, Comput. Phys. Commun..

[7]  W F Drew Bennett,et al.  Improved Parameters for the Martini Coarse-Grained Protein Force Field. , 2013, Journal of chemical theory and computation.

[8]  A. Nakano,et al.  Poration of lipid bilayers by shock-induced nanobubble collapse , 2011 .

[9]  A. V. van Duin,et al.  Structure and dynamics of shock-induced nanobubble collapse in water. , 2010, Physical review letters.

[10]  Durba Sengupta,et al.  Polarizable Water Model for the Coarse-Grained MARTINI Force Field , 2010, PLoS Comput. Biol..

[11]  E. Lindahl,et al.  3D pressure field in lipid membranes and membrane-protein complexes. , 2009, Physical review letters.

[12]  J. Piontek,et al.  Structure and function of claudins. , 2008, Biochimica et biophysica acta.

[13]  Carsten Kutzner,et al.  GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation. , 2008, Journal of chemical theory and computation.

[14]  A. V. van Duin,et al.  Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation. , 2007, Physical review letters.

[15]  Gerrit Groenhof,et al.  GROMACS: Fast, flexible, and free , 2005, J. Comput. Chem..

[16]  Berk Hess,et al.  GROMACS 3.0: a package for molecular simulation and trajectory analysis , 2001 .

[17]  Michael R Hamblin,et al.  Cytoplasmic molecular delivery with shock waves: importance of impulse. , 2000, Biophysical journal.

[18]  D. van der Spoel,et al.  GROMACS: A message-passing parallel molecular dynamics implementation , 1995 .

[19]  H. Berendsen,et al.  Molecular dynamics with coupling to an external bath , 1984 .