Considerable developments have been observed in fragment-based lead/drug discovery(FBLD/FBDD)recently,with four drugs approved and many others under investigation.Nuclear magnetic resonance(NMR)has gained increasing p...Considerable developments have been observed in fragment-based lead/drug discovery(FBLD/FBDD)recently,with four drugs approved and many others under investigation.Nuclear magnetic resonance(NMR)has gained increasing popularity in FBLD due to its intrinsic capability in characterizing protein-ligand interactions in a large dynamic range of affinity,from weak hits to highly potent drugs.Here,we summarize NMR applications in fragment-based hit-to-lead evolution,including the construction of a fragment library,screening methods,spectra processing,and the delineation of the protein-ligand binding modes.These state-of-the-art NMR techniques have been exemplified in the discovery of inhibitors against multiple targets over the past five years,and they are expected to continue to provide new insights in the future.展开更多
We propose a scheme that utilizes weak-field-induced quantum beats to investigate the electronic coherences of atoms driven by a strong attosecond extreme ultraviolet(XUV)pulse.The technique involves using a strong XU...We propose a scheme that utilizes weak-field-induced quantum beats to investigate the electronic coherences of atoms driven by a strong attosecond extreme ultraviolet(XUV)pulse.The technique involves using a strong XUV pump pulse to excite and ionize atoms and a time-delayed weak short pulse to probe the photoelectron signal.Our theoretical analysis demonstrates that the information regarding the bound states,initiated by the strong pump pulse,can be precisely reconstructed from the weak-field-induced quantum beat spectrum.To examine this scheme,we apply it to the attosecond XUV laser-induced ionization of hydrogen atoms by solving a three-dimensional time-dependent Schr?dinger equation.This work provides an essential reference for reconstructing the ultrafast dynamics of bound states induced by strong XUV attosecond pulses.展开更多
A CoCe/ZSM-5 catalyst was prepared by ultrasonic-assisted impregnation for the catalytic combustion of toluene.To study the effect of Na+on catalytic performance of CoCe/ZSM-5 catalysts,a series of different Si/Al ZSM...A CoCe/ZSM-5 catalyst was prepared by ultrasonic-assisted impregnation for the catalytic combustion of toluene.To study the effect of Na+on catalytic performance of CoCe/ZSM-5 catalysts,a series of different Si/Al ZSM-5 zeolites and catalysts doped with Na were synthesized.The experimental results show that 0.71 wt%Na+can inhibit active growth,generate more active small crystal grains,and promote improvement of the catalytic activity by the grain boundary segregation block mechanism,and the catalyst with 0.71 wt%of Na shows toluene conversion of 90 vol%at 250℃.Over 0.71 wt%of Na+content will neutralize the acid centre of the catalyst,lowering the specific surface area of the catalyst and resulting in a gradual decrease in the catalytic activity.展开更多
基金We thank the Ministry of Science and Technology of China(2019YFA0508400 and 2016YFA0500700)the National Natural Science Foundation of China(21874123 and 21807095)Collaborative Innovation Program of Hefei Science Center,CAS(2020HSC-CIP009)for the financial support.
文摘Considerable developments have been observed in fragment-based lead/drug discovery(FBLD/FBDD)recently,with four drugs approved and many others under investigation.Nuclear magnetic resonance(NMR)has gained increasing popularity in FBLD due to its intrinsic capability in characterizing protein-ligand interactions in a large dynamic range of affinity,from weak hits to highly potent drugs.Here,we summarize NMR applications in fragment-based hit-to-lead evolution,including the construction of a fragment library,screening methods,spectra processing,and the delineation of the protein-ligand binding modes.These state-of-the-art NMR techniques have been exemplified in the discovery of inhibitors against multiple targets over the past five years,and they are expected to continue to provide new insights in the future.
基金supported by the National Natural Science Foundation of China(Nos.12088101,12047548,12074265,and U2330401)Science Challenge Project(No.TZ2018005)Guangdong Basic and Applied Basic Research Foundation(No.2022A1515010329)。
文摘We propose a scheme that utilizes weak-field-induced quantum beats to investigate the electronic coherences of atoms driven by a strong attosecond extreme ultraviolet(XUV)pulse.The technique involves using a strong XUV pump pulse to excite and ionize atoms and a time-delayed weak short pulse to probe the photoelectron signal.Our theoretical analysis demonstrates that the information regarding the bound states,initiated by the strong pump pulse,can be precisely reconstructed from the weak-field-induced quantum beat spectrum.To examine this scheme,we apply it to the attosecond XUV laser-induced ionization of hydrogen atoms by solving a three-dimensional time-dependent Schr?dinger equation.This work provides an essential reference for reconstructing the ultrafast dynamics of bound states induced by strong XUV attosecond pulses.
基金Project supported by Science and Technology Department of Jiangsu Province(BE2016769).
文摘A CoCe/ZSM-5 catalyst was prepared by ultrasonic-assisted impregnation for the catalytic combustion of toluene.To study the effect of Na+on catalytic performance of CoCe/ZSM-5 catalysts,a series of different Si/Al ZSM-5 zeolites and catalysts doped with Na were synthesized.The experimental results show that 0.71 wt%Na+can inhibit active growth,generate more active small crystal grains,and promote improvement of the catalytic activity by the grain boundary segregation block mechanism,and the catalyst with 0.71 wt%of Na shows toluene conversion of 90 vol%at 250℃.Over 0.71 wt%of Na+content will neutralize the acid centre of the catalyst,lowering the specific surface area of the catalyst and resulting in a gradual decrease in the catalytic activity.
