Disordered Structural Ensembles of Vasopressin and Oxytocin and Their Mutants

Vasopressin and oxytocin are intrinsically disordered cyclic nonapeptides belonging to a family of neurohypophysial hormones. Although unique in their functions, these peptides differ only by two residues and both feature a tocin ring formed by the disulfide bridge between first and sixth cysteine residues. This sequence and structural similarity are experimentally linked to oxytocin agonism at vasopressin receptors and vasopressin antagonism at oxytocin receptors. Yet single- or double-residue mutations in both peptides have been shown to have drastic impacts on their activities at either receptor, and possibly the ability to bind to their neurophysin carrier protein. In this study we perform molecular dynamics simulations of the unbound native and mutant sequences of the oxytocin and vasopressin hormones to characterize their structural ensembles. We classify the subpopulations of these structural ensembles on the basis of the distributions of radius of gyration and secondary structure and hydrogen-bonding features of the canonical tocin ring and disordered tail region. We then relate the structural changes observed in the unbound form of the different hormone sequences to experimental information about peptide receptor binding, and more indirectly, carrier protein binding affinity, receptor activity, and protease degradation. This study supports the hypothesis that the structural characteristics of the unbound form of an IDP can be used to predict structural or functional preferences of its functional bound form

On the mechanisms governing gas penetration into a tokamak plasma during a massive gas injection

A new 1D radial fluid code, IMAGINE, is used to simulate the penetration of gas into a tokamak plasma during a massive gas injection (MGI). The main result is that the gas is in general strongly braked as it reaches the plasma, due to mechanisms related to charge exchange and (to a smaller extent) recombination. As a result, only a fraction of the gas penetrates into the plasma. Also, a shock wave is created in the gas which propagates away from the plasma, braking and compressing the incoming gas. Simulation results are quantitatively consistent, at least in terms of orders of magnitude, with experimental data for a D 2 MGI into a JET Ohmic plasma. Simulations of MGI into the background plasma surrounding a runaway electron beam show that if the background electron density is too high, the gas may not penetrate, suggesting a possible explanation for the recent results of Reux et al in JET (2015 Nucl. Fusion 55 093013)

Progress in understanding disruptions triggered by massive gas injection via 3D non-linear MHD modelling with JOREK

3D non-linear MHD simulations of a D 2 massive gas injection (MGI) triggered disruption in JET with the JOREK code provide results which are qualitatively consistent with experimental observations and shed light on the physics at play. In particular, it is observed that the gas destabilizes a large m/n = 2/1 tearing mode, with the island O-point coinciding with the gas deposition region, by enhancing the plasma resistivity via cooling. When the 2/1 island gets so large that its inner side reaches the q = 3/2 surface, a 3/2 tearing mode grows. Simulations suggest that this is due to a steepening of the current profile right inside q = 3/2. Magnetic field stochastization over a large fraction of the minor radius as well as the growth of higher n modes ensue rapidly, leading to the thermal quench (TQ). The role of the 1/1 internal kink mode is discussed. An I p spike at the TQ is obtained in the simulations but with a smaller amplitude than in the experiment. Possible reasons are discussed