Effects of the Pathogenic Mutation A117V and the Protective Mutation H111S on the Folding and Aggregation of PrP106-126: Insights from Replica Exchange Molecular Dynamics Simulations.

The fragment 106-126 of prion protein exhibits similar properties to full-length prion. Experiments have shown that the A117V mutation enhances the aggregation of PrP106-126, while the H111S mutation abolishes the assembly. However, the mechanism of the change in the aggregation behavior of PrP106-126 upon the two mutations is not fully understood. In this study, replica exchange molecular dynamics simulations were performed to investigate the conformational ensemble of the WT PrP106-126 and its two mutants A117V and H111S. The obtained results indicate that the three species are all intrinsically disordered but they have distinct morphological differences. The A117V mutant has a higher propensity to form β-hairpin structures than the WT, while the H111S mutant has a higher population of helical structures. Furthermore, the A117V mutation increases the hydrophobic solvent accessible surface areas of PrP106-126 and the H111S mutation reduces the exposure of hydrophobic residues. It can be concluded that the difference in populations of β-hairpin structures and the change of hydrophobic solvent accessible areas may induce the different aggregation behaviors of the A117V and the H111S mutated PrP106-126. Understanding why the two mutations have contrary effects on the aggregation of PrP106-126 is very meaningful for further elucidation of the mechanism underlying aggregation and design of inhibitor against aggregation process

Simultaneous Removal of Cu²⁺, Cd²⁺ and Pb²⁺ by Modified Wheat Straw Biochar from Aqueous Solution: Preparation, Characterization and Adsorption Mechanism

As an eco-friendly and efficient adsorbent for removal of potential toxic metals from aqueous solution, biochar has received widespread attention. In the present study, wheat straw biochar (BC) and corresponding modified biochar (HNC) were used to remove Cu2+, Cd2+ and Pb2+ from an aqueous solution. The influence of the environment factors on metals adsorption and adsorption mechanism were discussed in detail. The results showed that the HNC had porous structures and owned ample functional groups (−OH, −COOH and C−N groups) compared with the BC. In the single system, the adsorption capacities of HNC for Cu2+, Cd2+ and Pb2+ at a pH of 5.5 were 18.36, 22.83 and 49.38 mg/g, which were 76.89%, 164.36% and 22.75% higher than that of the BC, respectively. In addition, the adsorption process of Cu2+ and Cd2+ on BC and HNC fitted to the Langmuir isotherm model and pseudo-second-order kinetics, but the adsorption of Pb2+ on BC and HNC fitted to the Langmuir isotherm model and pseudo-first-order kinetics. Adsorption isotherms indicated that the adsorption of Cu2+, Cd2+ and Pb2+ by BC and HNC was a spontaneous endothermic process. The competitive adsorption of mixed metal ions (Cu2+, Cd2+ and Pb2+) revealed that HNC was more preferential to adsorb Cu2+ compared with Cd2+ and Pb2+. Furthermore, Fourier transform infrared spectroscopy and X-ray photoelectron spectroscopy analyses revealed that the main adsorption mechanisms were surface complexation and precipitation, and the adsorbed Cu2+, Cd2+ and Pb2+ on HNC mainly exist as CuO, Cd(OH)2, Pb3O4 and Pb(OH)2

Highly Graphitized Carbon Coating on SiO with a π⁻π Stacking Precursor Polymer for High Performance Lithium-Ion Batteries.

A highly graphitized carbon on a silicon monoxide (SiO) surface coating at low temperature, based on polymer precursor π⁻π stacking, was developed. A novel conductive and electrochemically stable carbon coating was rationally designed to modify the SiO anode materials by controlling the sintering of a conductive polymer, a pyrene-based homopolymer poly (1-pyrenemethyl methacrylate; PPy), which achieved high graphitization of the carbon layers at a low temperature and avoided silicon carbide formation and possible SiO material transformation. When evaluated as the anode of a lithium-ion battery (LIB), the carbon-coated SiO composite delivered a high discharge capacity of 2058.6 mAh/g at 0.05 C of the first formation cycle with an initial Coulombic efficiency (ICE) of 62.2%. After 50 cycles at 0.1 C, this electrode capacity was 1090.2 mAh/g (~82% capacity retention, relative to the capacity of the second cycle at 0.1 °C rate), and a specific capacity of 514.7 mAh/g was attained at 0.3 C after 500 cycles. Furthermore, the coin-type full cell composed of the carbon coated SiO composite anode and the Li[Ni0.5Co0.2Mn0.3O₂] cathode attained excellent cycling performance. The results show the potential applications for using a π⁻π stacking polymer precursor to generate a highly graphitize coating for next-generation high-energy-density LIBs

The calculated secondary structure probabilities for the WT PrP106-126 and its two mutants A117V, H111S.

<p>The calculated secondary structure probabilities for the WT PrP106-126 and its two mutants A117V, H111S.</p

Highly Graphitized Carbon Coating on SiO with a π⁻π Stacking Precursor Polymer for High Performance Lithium-Ion Batteries.

A highly graphitized carbon on a silicon monoxide (SiO) surface coating at low temperature, based on polymer precursor π⁻π stacking, was developed. A novel conductive and electrochemically stable carbon coating was rationally designed to modify the SiO anode materials by controlling the sintering of a conductive polymer, a pyrene-based homopolymer poly (1-pyrenemethyl methacrylate; PPy), which achieved high graphitization of the carbon layers at a low temperature and avoided silicon carbide formation and possible SiO material transformation. When evaluated as the anode of a lithium-ion battery (LIB), the carbon-coated SiO composite delivered a high discharge capacity of 2058.6 mAh/g at 0.05 C of the first formation cycle with an initial Coulombic efficiency (ICE) of 62.2%. After 50 cycles at 0.1 C, this electrode capacity was 1090.2 mAh/g (~82% capacity retention, relative to the capacity of the second cycle at 0.1 °C rate), and a specific capacity of 514.7 mAh/g was attained at 0.3 C after 500 cycles. Furthermore, the coin-type full cell composed of the carbon coated SiO composite anode and the Li[Ni0.5Co0.2Mn0.3O₂] cathode attained excellent cycling performance. The results show the potential applications for using a π⁻π stacking polymer precursor to generate a highly graphitize coating for next-generation high-energy-density LIBs

Distributions of hydrophobic solvent accessible areas of WT PrP106-126 and its two mutants A117V, H111S.

<p>Hydrophobic SASA of residues Val, Met and Leu were considered.</p

The secondary structure propensities of the residues in the studied peptides.

<p>The results were obtained using the time intervals of 40–200 ns.</p