Structural Characterization of TssL from Acinetobacter baumannii: a Key Component of the Type VI Secretion System.

The type VI secretion system (T6SS) is a complex molecular nanomachine used by Gram-negative bacteria to deliver diverse effectors into adjacent cells. A membrane complex (MC) anchors this transport system to the bacterial cell wall. One of the proteins forming the MC is TssL, a cytoplasmic protein bound to the inner membrane through a single transmembrane helix.

Mechanisms associated with the effects of urea on the micellar structure of sodium dodecyl sulphate in aqueous solutions.

We used simulations by Molecular Dynamics to characterize the mechanism whereby the variations in the urea concentration modifies the micellar structure of sodium dodecyl sulfate monomers in water. From a self-assembled micellar system, we observed that increasing urea concentration leads to a decrease in aggregation number. Likewise, when increasing urea concentration, the micelles increase their nonpolar surface exposed to solvent, while the polar surface exposed to solvent decreases.

Dynamics and structural behavior of water in large confinement with planar amorphous walls.

We study the structure and dynamics of liquid water confined between planar amorphous walls using molecular dynamics (MD) simulations. We report MD results for systems of more than 23 000 SPC/E water molecules confined between two hydrophilic or hydrophobic walls, separated by distances of about 15 nm. We find that the walls induce ordering of the liquid and slow down the dynamics, affecting the properties of the confined water up to distances of about 8 nm at 275 K.

Spinodals and critical point using short-time dynamics for a simple model of liquid.

We have applied the short-time dynamics method to the gas-liquid transition to detect the supercooled gas instability (gas spinodal) and the superheated liquid instability (liquid spinodal). Using Monte Carlo simulation, we have obtained the two spinodals for a wide range of pressure in sub-critical and critical conditions and estimated the critical temperature and pressure. Our method is faster than previous approaches and allows studying spinodals without needing equilibration of the system in the metastable region.

Aggregation of non-polar solutes in water at different pressures and temperatures: the role of hydrophobic interaction.

Due to the importance of the hydrophobic interaction in protein folding, we decided to study the effect of pressure and temperature on the phase transitions of non-polar solutes in water, and thereby their solubility, using molecular dynamics simulations. The main results are: (1) within a certain range, temperature induces the aggregation of Lennard-Jones particles in water; and (2) pressure induces disaggregation of the formed clusters. From the simulated data, a non-monotonic coexistence curve for the binary system was obtained, from which a critical point of T(c) = 383 ± 9 K and p(c) = 937 ± 11 bar was determined.

Clustering of Lennard-Jones particles in water: temperature and pressure effects.

While the hydrophobic effect is, for many systems, one of the most relevant interactions, it may be said that in the case of biological systems this effect becomes of determinant importance. Although the matter has been analyzed extensively, certain aspects are yet to be elucidated. Hence, the study on the behavior of the hydrophobic effect with temperature, and particularly with pressure deserves further investigation; model systems may help us in the task.