Using the latest reported homologous Chemokine receptors （PDB ID： 3ODU, 3OE0 and 3OE6） as templates, twenty models of angiotensin II （Ang II） type 1 （AT1） receptor （known as p30556） were generated by multiple...Using the latest reported homologous Chemokine receptors （PDB ID： 3ODU, 3OE0 and 3OE6） as templates, twenty models of angiotensin II （Ang II） type 1 （AT1） receptor （known as p30556） were generated by multiple templates homology modeling. According to the results of the initial validation of these twenty models, the model 0020 was finally chosen as the best one for further studies. Then, a 2 ns molecular dynamic （MD） simulation for model 0020 was conducted in normal saline （0.9%, w/F） under periodical boundary conditions, which was followed by docking studies of model 0020 with several existing AT1 receptor blockers （ARBs）. The docking results reveal that model 0020 possesses good affinities with these docked ARBs which are in accordance with both the IC50 inhibitor values and their curative effects. The results also show more potent interactions between the model 0020 and its ARBs than those of ever reported results, such as hydrogen bonds, hydrophobic interactions, and especially cation-n interactions and π-π interactions which have never been reported before. This may reveal that the structure of the model 0020 is quite close to its real crystal structure and the model 0020 may have the potential to be used for structure based drug design：展开更多
Metal-organic framework(MOF) is a class of inorganic-organic hybrid material assembled periodically with metal ions and organic ligands. MOFs have always been the focuses in a variety of frontier fields owing to the a...Metal-organic framework(MOF) is a class of inorganic-organic hybrid material assembled periodically with metal ions and organic ligands. MOFs have always been the focuses in a variety of frontier fields owing to the advantageous properties, such as large BET surface areas, tunable porosity and easyfunctionalized surface structure. Among the various application areas, catalysis is one of the earliest application fields of MOFs-based materials and is one of the fastest-growing topics. In this review, the main roles of MOFs in heterogeneous organocatalysis have been systematically summarized, including used as support materials(or hosts), independent catalysts, and sacrificial templates. Moreover, the application prospects of MOFs in photocatalysis and electrocatalysis frontiers were also mentioned.Finally, the key issues that should be conquered in future were briefly sketched in the final parts of each item. We hope our perspectives could be beneficial for the readers to better understand these topics and issues, and could also provide a direction for the future exploration of some novel types of MOFs-based nanocatalysts with stable structures and functions for heterogeneous catalysis.展开更多
Within the mean-field three-site Bose-Hubbard model, the tunneling dynamics of dipolar bosonic gas with a periodically modulation of s-wave scattering is investigated. The system experiences complex and rich coherent ...Within the mean-field three-site Bose-Hubbard model, the tunneling dynamics of dipolar bosonic gas with a periodically modulation of s-wave scattering is investigated. The system experiences complex and rich coherent tunneling （CT）-coherent destruction of tunneling （CDT） transitions resulting from the correlated effect among the next-neighbor dipole-dipole interaction, the on-site interaction and the modulated s-wave scattering. In particular, The region of the modulated s-wave scattering for generating CT （CDT） is the widest （narrowest） when the on-site interaction and the next-neighbor dipole-dipole interaction have some correlated values, which are closely related to the tunneling energy and the interaction energy of the system. The correlated values for appearing CDT can be theoreticaJly gained from the tunneling energy and the interaction energy of the system.展开更多
基金Project(20876180)supported by the National Natural Science Foundation of China
文摘Using the latest reported homologous Chemokine receptors （PDB ID： 3ODU, 3OE0 and 3OE6） as templates, twenty models of angiotensin II （Ang II） type 1 （AT1） receptor （known as p30556） were generated by multiple templates homology modeling. According to the results of the initial validation of these twenty models, the model 0020 was finally chosen as the best one for further studies. Then, a 2 ns molecular dynamic （MD） simulation for model 0020 was conducted in normal saline （0.9%, w/F） under periodical boundary conditions, which was followed by docking studies of model 0020 with several existing AT1 receptor blockers （ARBs）. The docking results reveal that model 0020 possesses good affinities with these docked ARBs which are in accordance with both the IC50 inhibitor values and their curative effects. The results also show more potent interactions between the model 0020 and its ARBs than those of ever reported results, such as hydrogen bonds, hydrophobic interactions, and especially cation-n interactions and π-π interactions which have never been reported before. This may reveal that the structure of the model 0020 is quite close to its real crystal structure and the model 0020 may have the potential to be used for structure based drug design：
基金supported by the National Natural Science Foundation of China(21706217)Scientific Research Fund of Chemical Synthesis and Pollution Control Key Laboratory of Sichuan Province(CSPC2015-1-2)+6 种基金Scientific Research Fund of China West normal University(15E009)Scientific Research Fund of Sichuan Provincial Education Department(17AZ0382,17TD0036)the Meritocracy Research Funds of China West normal University(17YC029)the Fundamental Research Funds of China West normal University(17C035)Scientific Research Fund of Science&Technology of Sichuan Province(2017JY0015)Youth Innovation Promotion Association of CAS(2015316)the National High Technology Research and Development Program of China(2015AA021107)
文摘Metal-organic framework(MOF) is a class of inorganic-organic hybrid material assembled periodically with metal ions and organic ligands. MOFs have always been the focuses in a variety of frontier fields owing to the advantageous properties, such as large BET surface areas, tunable porosity and easyfunctionalized surface structure. Among the various application areas, catalysis is one of the earliest application fields of MOFs-based materials and is one of the fastest-growing topics. In this review, the main roles of MOFs in heterogeneous organocatalysis have been systematically summarized, including used as support materials(or hosts), independent catalysts, and sacrificial templates. Moreover, the application prospects of MOFs in photocatalysis and electrocatalysis frontiers were also mentioned.Finally, the key issues that should be conquered in future were briefly sketched in the final parts of each item. We hope our perspectives could be beneficial for the readers to better understand these topics and issues, and could also provide a direction for the future exploration of some novel types of MOFs-based nanocatalysts with stable structures and functions for heterogeneous catalysis.
基金Supported by the National Natural Science Foundation of China under Grant Nos.11274255 and 11305132by the Natural Science Foundation of Gansu province under Grant No.2011GS04358by Creation of Science and Technology of Northwest Normal University,China under Grant Nos.NWNU-KJCXGC-03-48,NWNU-LKQN-10-27,NWNU-LKQN-12-12,and NWNU-LKQN-11-26
文摘Within the mean-field three-site Bose-Hubbard model, the tunneling dynamics of dipolar bosonic gas with a periodically modulation of s-wave scattering is investigated. The system experiences complex and rich coherent tunneling （CT）-coherent destruction of tunneling （CDT） transitions resulting from the correlated effect among the next-neighbor dipole-dipole interaction, the on-site interaction and the modulated s-wave scattering. In particular, The region of the modulated s-wave scattering for generating CT （CDT） is the widest （narrowest） when the on-site interaction and the next-neighbor dipole-dipole interaction have some correlated values, which are closely related to the tunneling energy and the interaction energy of the system. The correlated values for appearing CDT can be theoreticaJly gained from the tunneling energy and the interaction energy of the system.
