Electrical transport properties of bulk MgB2 materials synthesized by the electrolysis on fused mixtures of MgCl2, NaCl, KCl and MgB2O4

Electrolysis was carried out on fused mixtures of MgCl2, NaCl, KCl and MgB2O4 under an Ar flow at 600C. Electrical resistivity measurements for the grown deposits show an onset of superconducting transition at 37 K in the absence of applied magnetic field. The resistivity decreases down to zero below 32 K. From an applied-field dependence of resistivity, an upper critical field and a coherence length were calculated to be 9.7 T and 5.9 nm at 0 K, respectively

Anharmonic molecular mechanics: Ab initio based Morse parameterisations for the popular MM3 force field

Methodologies for creating reactive potential energy surfaces from molecular mechanics force-fields are becoming increasingly popular. To date, molecular mechanics force-fields use harmonic expressions to treat bonding stretches, which is a poor approximation in reactive molecular dynamics simulations since bonds are displaced significantly from their equilibrium positions. For such applications there is need for a better treatment of anharmonicity. In this contribution Morse bonding potentials have been extensively parameterised for the atom types in the MM3 force field of Allinger and co-workers using high level CCSD(T)(F12*) energies. To our knowledge this is the first instance of a large-scale paramerization of Morse potentials in a popular force field

High transport currents in mechanically reinforced MgB2 wires

We prepared and characterized monofilamentary MgB2 wires with a mechanically reinforced composite sheath of Ta(Nb)/Cu/steel, which leads to dense filaments and correspondingly high transport currents up to Jc = 10^5 A/cm^2 at 4.2 K, self field. The reproducibility of the measured transport currents was excellent and not depending on the wire diameter. Using different precursors, commercial reacted powder or an unreacted Mg/B powder mixture, a strong influence on the pinning behaviour and the irreversibility field was observed. The critical transport current density showed a nearly linear temperature dependency for all wires being still 52 kA/cm^2 at 20 K and 23 kA/cm^2 at 30 K. Detailed data for Jc(B,T) and Tc(B) were measured.Comment: 21 pages, 13 figures, revised version, to be published in Supercond. Sci. Techno

Interactive molecular dynamics in virtual reality for accurate flexible protein-ligand docking

Simulating drug binding and unbinding is a challenge, as the rugged energy landscapes that separate bound and unbound states require extensive sampling that consumes significant computational resources. Here, we describe the use of interactive molecular dynamics in virtual reality (iMD-VR) as an accurate low-cost strategy for flexible protein-ligand docking. We outline an experimental protocol which enables expert iMD-VR users to guide ligands into and out of the binding pockets of trypsin, neuraminidase, and HIV-1 protease, and recreate their respective crystallographic protein-ligand binding poses within 5 - 10 minutes. Following a brief training phase, our studies shown that iMD-VR novices were able to generate unbinding and rebinding pathways on similar timescales as iMD-VR experts, with the majority able to recover binding poses within 2.15 Angstrom RMSD of the crystallographic binding pose. These results indicate that iMD-VR affords sufficient control for users to carry out the detailed atomic manipulations required to dock flexible ligands into dynamic enzyme active sites and recover crystallographic poses, offering an interesting new approach for simulating drug docking and generating binding hypotheses.Comment: PLOS ON

Fabrication and transport critical currents of multifilamentary MgB2/Fe wires and tapes

Multifilamentary MgB2/Fe wires and tapes with high transport critical current densities have been fabricated using a straightforward powder-in-tube (PIT) process. After annealing, we measured transport jc values up to 1.1 * 105 A/cm2 at 4.2 K and in a field of 2 T in a MgB2/Fe square wire with 7 filaments fabricated by two-axial rolling, and up to 5 * 104 A/cm2 at 4.2 K in 1 T in a MgB2/Fe tape with 7 filaments. For higher currents these multifilamentary wires and tapes quenched due to insufficient thermal stability of filaments. Both the processing routes and deformation methods were found to be important factors for fabricating multifilamentary MgB2 wires and tapes with high transport jc values.Comment: 13 pages, 7 figure

Octupole strength in the neutron-rich calcium isotopes

Low-lying excited states of the neutron-rich calcium isotopes $^{48-52}$Ca have been studied via $\gamma$-ray spectroscopy following inverse-kinematics proton scattering on a liquid hydrogen target using the GRETINA $\gamma$-ray tracking array. The energies and strengths of the octupole states in these isotopes are remarkably constant, indicating that these states are dominated by proton excitations.Comment: 15 pages, 3 figure

Spectroscopy of 54^{54}Ti and the systematic behavior of low energy octupole states in Ca and Ti isotopes

Excited states of the $N=32$ nucleus $^{54}$Ti have been studied, via both inverse-kinematics proton scattering and one-neutron knockout from $^{55}$Ti by a liquid hydrogen target, using the GRETINA $\gamma$-ray tracking array. Inelastic proton-scattering cross sections and deformation lengths have been determined. A low-lying octupole state has been tentatively identified in $^{54}$Ti for the first time. A comparison of $(p,p')$ results on low-energy octupole states in the neutron-rich Ca and Ti isotopes with the results of Random Phase Approximation calculations demonstrates that the observed systematic behavior of these states is unexpected.Comment: 7 pages, 8 figure