In this study, computational synthesis of carbon nanostructures' derivatives with TATB or 2,4,6-triamino-1,3,5- trinitrobenzene , which is an energetic substance in the temperature range of 300-400 K were evaluated by density functional theory method. In this regard, at the outset, the substances in the both sides of intended reactions for forming the desired products were optimized geometrical...

Clustering is experimentally and theoretically verified during the complicated processes involved in heating high explosives, and has been thought to influence their detonation properties. However, a detailed description of the clustering that occurs has not been fully elucidated. We used molecular dynamic simulations with an improved reactive force field, ReaxFF_lg, to carry out a comparative ...

The twin-arginine translocation (Tat) pathway in Corynebacterium glutamicum has been described previously. The minimal functional Tat system in C. glutamicum required TatA and TatC but did not require TatB, although this component was required for maximal efficiency of Tat-dependent secretion. We previously demonstrated that Chryseobacterium proteolyticum pro-protein glutaminase (pro-PG) and St...

The twin arginine transport (Tat) system transports folded proteins across the cytoplasmic membrane of bacteria and the thylakoid membrane of plants. In Eschericha coli, the Tat translocase consists of the integral membrane proteins TatA, TatB and TatC. In this study we have tested the ability of tat genes from the hyperthermophilic bacterium, Aquifex aeolicus, to compensate for the absence of ...

The equation of state the triclinic compound 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) as well its second-order isothermal elastic tensor were computed through classical molecular dynamics simulations under various temperature and pressure conditions. Hydrostatic pressures similar to previous diamond anvil cell experiments imposed up 60 GPa temperatures chosen between 100 900 K in conjunction...

In energetic materials, the localization of energy into “hotspots” is known to dictate initiation chemical reactions and detonation. Recent all-atom simulations have shown that more localized as internal potential (PE) than can be inferred from kinetic (KE) alone. The mechanisms associated with pore collapse hotspot formation are depend on geometry dynamic material response such plasticity. The...

The Tat system allows the translocation of folded and often cofactor-containing proteins across biological membranes. Here, we show by an interspecies transfer of a complete Tat translocon that Tat systems are largely, but not fully, interchangeable even between different classes of proteobacteria. The Tat apparatus from the alpha-proteobacterium Rhodobacter capsulatus was transferred to a Tat-...

Many proteins are transported across lipid membranes by protein translocation systems in living cells. The twin-arginine transport (Tat) system identified in bacteria and plant chloroplasts is a unique system that transports proteins across membranes in their fully-folded states. Up to date, the detailed molecular mechanism of this process remains largely unclear. The Escherichia coli Tat syste...

The twin arginine transport (Tat) system transports folded proteins across the prokaryotic cytoplasmic membrane and the plant thylakoid membrane. In Escherichia coli three membrane proteins, TatA, TatB and TatC, are essential components of the machinery. TatA from Providencia stuartii is homologous to E. coli TatA but is synthesized as an inactive pre-protein with an N-terminal extension of eig...