The structural parameters, chemical bonding and elastic properties of the tetragonal phase quaternary arsenide oxides YZnAsO and LaZnAsO were investigated by using density-functional theory （DFT） within generalized ...The structural parameters, chemical bonding and elastic properties of the tetragonal phase quaternary arsenide oxides YZnAsO and LaZnAsO were investigated by using density-functional theory （DFT） within generalized gradient approximation （GGA）. The GGA calculated structural parameters are in agreement with the experimental results. Population analysis suggests that the chemical bonding in YZnAsO and LaZnAsO can be classified as a mixture of ionic and covalent characteristic. Single-crystal elastic constants were calculated and the polycrystalline elastic modules were estimated according to Voigt, Reuss and Hill＇s approximations （VRH）. The result shows that both YZnAsO and LaZnAsO are relatively soft materials exhibiting ductile behavior. The calculated polycrystalline elastic anisotropy result shows that LaZnAsO is more anisotropy in compressibility and YZnAsO is more anisotropy in shear.展开更多
To meet the demand of the pressure vessel industry, Baosteel has developed an S11306 ＋ SA516Gr70 roll-bonded clad steel plate. Comprehensive inspections of the composition, microstructure, and properties are performe...To meet the demand of the pressure vessel industry, Baosteel has developed an S11306 ＋ SA516Gr70 roll-bonded clad steel plate. Comprehensive inspections of the composition, microstructure, and properties are performed to systematically evaluate the steel plate in normalized state and normalized ＋ stress relieved state. The results show the cladding interface of the Sl1306 ＋ SA516Gr70 roll-bonded clad steel plate has high shear strength, and the base metal has good mechanical properties. The performance is fully consistent with the technical requirements of the roll-bonded clad steel plate for pressure vessels.展开更多
The electron transport properties in Ge are calculated by full band Monte Carlo technique with anisotropic scattering consideration.The calculation procedures are as follows:the full band structure is calculated by no...The electron transport properties in Ge are calculated by full band Monte Carlo technique with anisotropic scattering consideration.The calculation procedures are as follows:the full band structure is calculated by nonlocal empirical pseudopotential approach;the relative value of density of state (DOS) is computed by counting the number of states located in a certain region of the energy;the phonon dispersion curve is obtained from an adiabatic bond charge model;the electron phonon scattering rates are approximated by the nonparabolic model derived from Fermi’s golden rule at low energy region and scaled by DOS at higher energy region;the energy and momentum conservations are employed for choosing the final state after scattering.The validity of this Monte Carlo simulator and the physical models that are used is fully confirmed by comparing the program output to experimental results listed in references.As this Monte Carlo model can accurately reproduce the velocity and energy characteristics of electrons in Ge and the DOS scaled scattering rate can significantly reduce the computational cost for scattering rates,this approach is suitable for device simulation.展开更多
Despite the vigorous research and development, as of 2017, there is currently no widely available antimalarial vaccine. An effective, commercially available vaccine would be a huge game changer;however, it seems like ...Despite the vigorous research and development, as of 2017, there is currently no widely available antimalarial vaccine. An effective, commercially available vaccine would be a huge game changer;however, it seems like there is still a long way to go until that target is reached. Therefore, the purpose of this study was to use molecular docking technique to identify new inhibitors for a novel antimalarial target with the overall aim of finding hit compounds which could be further optimized to become potential drug candidates. The docking protocol AutoDockVina was used alongside the molecular visualisation software UCSF Chimera to dock 100 naphthoquinones (labelled TM1-100) and 66 aryl diketones (labelled TM101-166) with the chosen target, Plasmodium vivax N-myristoyltransferase (PvNMT). Each docking session yielded the best 9 binding modes between the ligand and target. The hydrogen bond interactions of all binding modes were analysed, and the top six target molecules (TM) were short listed as the possible hit compounds (TM40, TM65, TM66, TM81, TM94 and TM165). These compounds displayed more than six hydrogen bonds under 3 angstroms over the 9 binding modes. Using Lipinski’s rule of 5, the potential hit compounds were further analysed to determine the drug-likeness and all were found to obey the parameters. Following the same method used to dock the ligands, twelve FDA approved antimalarial drugs were also docked with PvNMT for comparison purposes. Apart from proguanil, the other eleven antimalarial drugs displayed fewer hydrogen bonds under 3 angstroms over the 9 binding modes compared to all six of the potential hit compounds. This study discovered six compounds which displayed stronger interactions with the target protein compared to majority of the FDA approved drugs. The results of this investigation gave us new molecules that could be further investigated for the designing of novel drug-like compounds for the treatment of Malaria.展开更多
基金Project(50474051)supported by the National Natural Science Foundation of China
文摘The structural parameters, chemical bonding and elastic properties of the tetragonal phase quaternary arsenide oxides YZnAsO and LaZnAsO were investigated by using density-functional theory （DFT） within generalized gradient approximation （GGA）. The GGA calculated structural parameters are in agreement with the experimental results. Population analysis suggests that the chemical bonding in YZnAsO and LaZnAsO can be classified as a mixture of ionic and covalent characteristic. Single-crystal elastic constants were calculated and the polycrystalline elastic modules were estimated according to Voigt, Reuss and Hill＇s approximations （VRH）. The result shows that both YZnAsO and LaZnAsO are relatively soft materials exhibiting ductile behavior. The calculated polycrystalline elastic anisotropy result shows that LaZnAsO is more anisotropy in compressibility and YZnAsO is more anisotropy in shear.
文摘To meet the demand of the pressure vessel industry, Baosteel has developed an S11306 ＋ SA516Gr70 roll-bonded clad steel plate. Comprehensive inspections of the composition, microstructure, and properties are performed to systematically evaluate the steel plate in normalized state and normalized ＋ stress relieved state. The results show the cladding interface of the Sl1306 ＋ SA516Gr70 roll-bonded clad steel plate has high shear strength, and the base metal has good mechanical properties. The performance is fully consistent with the technical requirements of the roll-bonded clad steel plate for pressure vessels.
文摘The electron transport properties in Ge are calculated by full band Monte Carlo technique with anisotropic scattering consideration.The calculation procedures are as follows:the full band structure is calculated by nonlocal empirical pseudopotential approach;the relative value of density of state (DOS) is computed by counting the number of states located in a certain region of the energy;the phonon dispersion curve is obtained from an adiabatic bond charge model;the electron phonon scattering rates are approximated by the nonparabolic model derived from Fermi’s golden rule at low energy region and scaled by DOS at higher energy region;the energy and momentum conservations are employed for choosing the final state after scattering.The validity of this Monte Carlo simulator and the physical models that are used is fully confirmed by comparing the program output to experimental results listed in references.As this Monte Carlo model can accurately reproduce the velocity and energy characteristics of electrons in Ge and the DOS scaled scattering rate can significantly reduce the computational cost for scattering rates,this approach is suitable for device simulation.
文摘Despite the vigorous research and development, as of 2017, there is currently no widely available antimalarial vaccine. An effective, commercially available vaccine would be a huge game changer;however, it seems like there is still a long way to go until that target is reached. Therefore, the purpose of this study was to use molecular docking technique to identify new inhibitors for a novel antimalarial target with the overall aim of finding hit compounds which could be further optimized to become potential drug candidates. The docking protocol AutoDockVina was used alongside the molecular visualisation software UCSF Chimera to dock 100 naphthoquinones (labelled TM1-100) and 66 aryl diketones (labelled TM101-166) with the chosen target, Plasmodium vivax N-myristoyltransferase (PvNMT). Each docking session yielded the best 9 binding modes between the ligand and target. The hydrogen bond interactions of all binding modes were analysed, and the top six target molecules (TM) were short listed as the possible hit compounds (TM40, TM65, TM66, TM81, TM94 and TM165). These compounds displayed more than six hydrogen bonds under 3 angstroms over the 9 binding modes. Using Lipinski’s rule of 5, the potential hit compounds were further analysed to determine the drug-likeness and all were found to obey the parameters. Following the same method used to dock the ligands, twelve FDA approved antimalarial drugs were also docked with PvNMT for comparison purposes. Apart from proguanil, the other eleven antimalarial drugs displayed fewer hydrogen bonds under 3 angstroms over the 9 binding modes compared to all six of the potential hit compounds. This study discovered six compounds which displayed stronger interactions with the target protein compared to majority of the FDA approved drugs. The results of this investigation gave us new molecules that could be further investigated for the designing of novel drug-like compounds for the treatment of Malaria.
