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10.1063/1.4966263

http://scihub22266oqcxt.onion/10.1063/1.4966263
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C5106436!5106436!27825231
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suck abstract from ncbi


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pmid27825231      J+Chem+Phys 2016 ; 145 (17): ä
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  • Nonequilibrium all-atom molecular dynamics simulation of the bubble cavitation and application to dissociate amyloid fibrils #MMPMID27825231
  • Hoang Viet M; Derreumaux P; Nguyen PH
  • J Chem Phys 2016[Nov]; 145 (17): ä PMID27825231show ga
  • The cavitation of gas bubbles in liquids has been applied to different disciplines in life and natural sciences, and in technologies. To obtain an appropriate theoretical description of effects induced by the bubble cavitation, we develop an all-atom nonequilibrium molecular-dynamics simulation method to simulate bubbles undergoing harmonic oscillation in size. This allows us to understand the mechanism of the bubble cavitation-induced liquid shear stress on surrounding objects. The method is then employed to simulate an A? fibril model in the presence of bubbles, and the results show that the bubble expansion and contraction exert water pressure on the fibril. This yields to the deceleration and acceleration of the fibril kinetic energy, facilitating the conformational transition between local free energy minima, and leading to the dissociation of the fibril. Our work, which is a proof-of-concept, may open a new, efficient way to dissociate amyloid fibrils using the bubble cavitation technique, and new venues to investigate the complex phenomena associated with amyloidogenesis.
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