Computer simulations are presented for a Composite Monte Carlo method, which allows direct simulation of 'real' explosives such as HMX and TATB. Chemical equilibrium, solid carbon, fluid-fluid phase separation, and the like, are all included in a single simulation method. Now, the entire detonation products equation of state can be simulated instead of isolated portions for limited benchmarks. ...

The Tat system can transport folded, signal peptide-containing proteins (Tat substrates) across energized membranes of prokaryotes and plant plastids. A twin-arginine motif in the signal peptide of Tat substrates is recognized by TatC-containing complexes, and TatA permits the membrane passage. Often, as in the model Tat systems of Escherichia coli and plant plastids, a third component - TatB -...

The twin-arginine translocation (TAT) system secretes fully folded proteins that contain a twin-arginine motif within their signal sequence across the cytoplasmic membrane in bacteria. Using a green fluorescent protein fused with a TAT signal sequence, we demonstrated that Mycobacterium smegmatis contains a TAT system. By inactivating individual genes, we showed that three genes (tatA, tatB, an...

The TatC protein is an essential component of the Escherichia coli twin-arginine (Tat) protein translocation pathway. It is a polytopic membrane protein that forms a complex with TatB, together acting as the receptor for Tat substrates. In this study we have constructed 57 individual cysteine substitutions throughout the protein. Each of the substitutions resulted in a TatC protein that was com...

Ab initio and density functional theory (DFT) calculations were carried out on the energetic propellant molecule 2,4,6-trinitro-1,3,5-triazine (TNTA) to understand its bond topology and its energetic properties using the theory of atoms in molecules (AIM). The DFT method predicts that the electron density ρbcp(r) at the bond critical points of ring C–N bonds is ~2.34 eÅ-3 and the corresponding ...

The twin-arginine translocation (Tat) pathway is well known for its ability to export fully folded substrate proteins out of the cytoplasm of gram-negative and gram-positive bacteria. Studies of this mechanism in Escherichia coli have identified numerous transient protein-protein interactions that guide export-competent proteins through the Tat pathway. To visualize these interactions, we have ...

Under solvothermal conditions, the reactions of trigonal-planar ligand, TATB (4,4',4''-s-triazine-2,4,6-triyl-tribenzoate) with Dy(NO(3))(3), Er(NO(3))(3), Y(NO(3))(3), Yb(NO(3))(3), gave rise to four microporous lanthanide metal-organic frameworks (MOFs), designated as PCN-17 (Dy), PCN-17 (Er), PCN-17 (Y), and PCN-17 (Yb), respectively. The four porous MOFs are isostructural, with their crysta...

At least three transport systems function in targeting nuclear-encoded chloroplast proteins to the chloroplast thylakoid membrane. One of these systems requires a thylakoid pH gradient and is named the DeltapH-dependent protein transport system. A similar DeltapH export system of Escherichia coli contains four components, twin arginine translocation A (TatA), TatB, TatC, and TatE. TatC is a maj...

In chloroplasts and bacteria, the Tat (twin-arginine translocation) system is engaged in transporting folded passenger proteins across the thylakoid and cytoplasmic membranes, respectively. To date, three membrane proteins (TatA, TatB, and TatC) have been identified to be essential for Tat-dependent protein translocation in the plant system, whereas soluble factors seem not to be required. In c...