This report presents a pressure-induced permanent metallization for MoS2 under non-hydrostatic conditions. Impedance and Raman spectra were measured to study the pressure-induced structural and electronic transformations of MoS2 at up to ∼25 GPa in diamond anvil cells under both non-hydrostatic and hydrostatic conditions. The results show evidence for isostructural hexagonal distortion from 2Hc to 2Ha and metallization at ∼17 GPa and ∼20 GPa under non-hydrostatic and hydrostatic conditions, respectively. Interestingly, the metallization is irreversible only under non-hydrostatic compression. We attribute this phenomenon to the incorporation of molecules of pressure medium between layers, which mitigate compressed stress and reduce interlayer interaction.

The outbreak of SARS, a life-threatening disease, has spread over many countries around the world. So far there is no effective drug for the treatment of SARS. Stimulated by the binding mechanism of SARS-CoV Mpro with the octapeptide AVLQSGFR reported recently as well as the "Chou's distorted key" theory, we synthesized the octapeptide AVLQSGFR for conducting various biochemical experiments to investigate the antiviral potential of the octapeptide against SARS coronavirus (BJ-01). The results demonstrate that, compared with other compounds reported so far, AVLQSGFR is the most active in inhibiting replication of the SARS coronavirus, and that no detectable toxicity is observed on Vero cells under the condition of experimental concentration.

The electrical conductivity of eclogite was measured at temperatures of 873–1173 K and pressures of 1.0–3.0 GPa within a frequency range of 0.1–106 Hz using a YJ‐3000t multianvil press and Solartron‐1260 impedance/gain‐phase analyzer. Three solid‐state oxygen buffers (Cu + CuO, Ni + NiO, and Mo + MoO2) were employed to control the oxygen fugacity. Experimental results indicate that the electrical conductivity of the samples tended to increase with increasing temperature, conforming to an Arrhenius relation. Under the control of a Cu + CuO oxygen buffer, the electrical conductivity of the eclogite decreased with a rise in pressure, and its corresponding activation volume and activation energy at atmospheric pressure were calculated as −2.51 ± 0.29 cm3/mole and 0.86 ± 0.12 eV, respectively. At 2.0 GPa, the electrical conductivity of the eclogite increased with increasing oxygen fugacity, and the preexponential factor increased while the activation enthalpy decreased. The observed positive exponential factor for the dependence of electrical conductivity on oxygen fugacity, as well as the negative activation volume, confirm that the hopping of small polarons is the dominant conduction mechanism in eclogite at high temperatures and pressures. Our results suggest that the electrical conductivity of dry eclogite under various redox conditions cannot explain the high anomalies in conductivity under stable midlower continental crust and under the Dabie‐Sulu ultrahigh‐pressure metamorphic belt of eastern China.

SummaryProtein folding is an important and challenging problem in molecular biology. During the last two decades, molecular dynamics (MD) simulation has proved to be a paramount tool and was widely used to study protein structures, folding kinetics and thermodynamics, and structure-stability-function relationship. It was also used to help engineering and designing new proteins, and to answer even more general questions such as the minimal number of amino acid or the evolution principle of protein families. Nowadays, the MD simulation is still undergoing rapid developments. The first trend is to toward developing new coarse-grained models and studying larger and more complex molecular systems such as protein-protein complex and their assembling process, amyloid related aggregations, and structure and motion of chaperons, motors, channels and virus capsides; the second trend is toward building high resolution models and explore more detailed and accurate pictures of protein folding and the associated processes, such as the coordination bond or disulfide bond involved folding, the polarization, charge transfer and protonate/deprotonate process involved in metal coupled folding, and the ion permeation and its coupling with the kinetics of channels. On these new territories, MD simulations have given many promising results and will continue to offer exciting views. Here, we review several new subjects investigated by using MD simulations as well as the corresponding developments of appropriate protein models. These include but are not limited to the attempt to go beyond the topology based Gō-like model and characterize the energetic factors in protein structures and dynamics, the study of the thermodynamics and kinetics of disulfide bond involved protein folding, the modeling of the interactions between chaperonin and the encapsulated protein and the protein folding under this circumstance, the effort to clarify the important yet still elusive folding mechanism of protein BBL, the development of discrete MD and its application in studying the a-b conformational conversion and oligomer assembling process, and the modeling of metal ion involved protein folding.