PubMed · 14755259
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David Quéré. 2004. Model droplets.. https://doi.org/10.1038/nmat1062
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Energetic materials used extensively both for civil and military applications. There are continuous research programmes worldwide to develop new materials with higher performance and enhanced insensitivity to thermal or shock insults than the existing ones in order to meet the requirements of future military and space applications. This review concentrates on recent advances in syntheses, potential formulations and space applications of potential compounds with respect to safety, performance and stability.
BACKGROUND: Electroporation is a common method to introduce foreign molecules into cells, but its molecular basis is poorly understood. Here I investigate the mechanism of pore formation by direct molecular dynamics simulations of phospholipid bilayers of a size of 256 and of more than 2000 lipids as well as simulations of simpler interface systems with applied electric fields of different strengths. RESULTS: In a bilayer of 26 x 29 nm multiple pores form independently with sizes of up to 10 nm on a time scale of nanoseconds with an applied field of 0.5 V/nm. Pore formation is accompanied by curving of the bilayer. In smaller bilayers of ca. 6 x 6 nm, a single pore forms on a nanosecond time scale in lipid bilayers with applied fields of at least 0.4 V/nm, corresponding to transmembrane voltages of ca. 3 V. The presence of 1 M salt does not seem to change the mechanism. In an even simpler system, consisting of a 3 nm thick octane layer, pores also form, despite the fact that there are no charged headgroups and no salt in this system. In all cases pore formation begins with the formation of single-file like water defects penetrating into the bilayer or octane. CONCLUSIONS: The simulations suggest that pore formation is driven by local electric field gradients at the water/lipid interface. Water molecules move in these field gradients, which increases the probability of water defects penetrating into the bilayer interior. Such water defects cause a further increase in the local electric field, accelerating the process of pore formation. The likelihood of pore formation appears to be increased by local membrane defects involving lipid headgroups. Simulations with and without salt show little difference in the observed pore formation process. The resulting pores are hydrophilic, lined by phospholipid headgroups.
A very precise boundary element numerical solution of the exact formulation of the hydrodynamic resistance problem with stick boundary conditions is presented. BEST, the Fortran 77 program developed for this purpose, computes the full transport tensors in the center of resistance or the center of diffusion for an arbitrarily shaped rigid body, including rotation-translation coupling. The input for this program is a triangulation of the solvent-defined surface of the molecule of interest, given by Connolly's MSROLL or other suitable triangulator. The triangulation is prepared for BEST by COALESCE, a program that allows user control over the quality and number of triangles to describe the surface. High numerical precision is assured by effectively exact integration of the Oseen tensor over triangular surface elements, and by scaling the hydrodynamic computation to the precise surface area of the molecule. Efficiency of computation is achieved by the use of public domain LAPACK routines that call BLAS Level 3 hardware-optimized subroutines available for most processors. A protein computation can be done in less than 10 min of CPU time in a modern Pentium IV processor. The present work includes a complete analysis of the sources of error in the numerical work and techniques to eliminate these errors. The operation of BEST is illustrated with applications to ellipsoids of revolution, and Lysozyme, a small protein. The typical numerical accuracy achieved is 0.05% compared to analytical theory. The numerical precision for a protein is better than 1%, much better than experimental errors in these quantities, and more than 10 times better than traditional bead-based methods.