X-ray photoelectron spectroscopy(XPS)is an important characterization tool in the pursuit of controllable fluorination of two-dimensional hexagonal boron nitride(h-BN).However,there is a lack of clear spectral interpr...X-ray photoelectron spectroscopy(XPS)is an important characterization tool in the pursuit of controllable fluorination of two-dimensional hexagonal boron nitride(h-BN).However,there is a lack of clear spectral interpretation,and seemingly conflicting measurements exist.To discern the structure−spectroscopy relation,we performed a comprehensive first-principles study on the boron 1s edge XPS of fluorinated h-BN(F-BN)nanosheets.By gradually introducing 1−6 fluorine atoms into different boron or nitrogen sites,we created various F-BN structures with doping ratios ranging from 1 to 6%.Our calculations reveal that fluorines landed at boron or nitrogen sites exert competitive effects on the B 1s binding energies(BEs),leading to red or blue shifts in different measurements.Our calculations affirmed the hypothesis that fluorination affects 1s BEs of all borons in theπ-conjugated system,opposing the transferability from h-BN to F-BN.Additionally,we observe that BE generally increases with higher fluorine concentration when both borons and nitrogens are nonexclusively fluorinated.These findings provide critical insights into how fluorination affects boron’s 1s BEs,contributing to a better understanding of fluorination functionalization processes in h-BN and its potential applications in materials science.展开更多
Great success has been witnessed in last decades,some new techniques and strategies have been widely used in drug discovery.In this roadmap,several representative techniques and strategies are highlighted to show rece...Great success has been witnessed in last decades,some new techniques and strategies have been widely used in drug discovery.In this roadmap,several representative techniques and strategies are highlighted to show recent advances in this filed.(A)A DOX protocol has been developed for accurate protein-ligand binding structure prediction,in which first principle method was used to rank the binding poses.Validation against crystal structures have found that DOX prediction achieved an impressive success rate of 99%,indicating significant improvement over molecular docking method.(B)Virtual target profiling is a compound-centric strategy enabling a parallel implementation of interrogating compounds against various targets in a single screen,which has been used in hit/lead identification,drug repositioning,and mechanism-of-action studies.Current and emerging methods for virtual target profiling are briefly summarized herein.(C)Research on targeted autophagy to treat diseases has received encouraging progress.However,due to the complexity of autophagy and disease,experimental and in silico methods should be performed synergistically for the entire process.This part focuses on in silico methods in autophagy research to promote their use in medicinal research.(D)Histone deacetylases(HDACs)play important roles in various biological functions through the deacetylation of lysine residues.Recent studies demonstrated that HDACs,which possess low deacetylase activities,exhibited more efficient defatty-acylase activities.Here,we review the defatty-acylase activity of HDACs and describe examples for the design of isoform selective HDAC inhibitor.(E)The FDA approval of three kinase allosteric inhibitors and some others entering clinical study has spurred considerable interests in this targeted drug discovery area.(F)Recent advances are reviewed in structure-based design of novel antiviral agents to combat drug resistance.(G)Since nitric oxide(NO)exerts anticancer activity depending on its concentration,optimal levels of NO in cance展开更多
基金support from the National Natural Science Foundation of China(Grant No.12274229)is greatly acknowledged.
文摘X-ray photoelectron spectroscopy(XPS)is an important characterization tool in the pursuit of controllable fluorination of two-dimensional hexagonal boron nitride(h-BN).However,there is a lack of clear spectral interpretation,and seemingly conflicting measurements exist.To discern the structure−spectroscopy relation,we performed a comprehensive first-principles study on the boron 1s edge XPS of fluorinated h-BN(F-BN)nanosheets.By gradually introducing 1−6 fluorine atoms into different boron or nitrogen sites,we created various F-BN structures with doping ratios ranging from 1 to 6%.Our calculations reveal that fluorines landed at boron or nitrogen sites exert competitive effects on the B 1s binding energies(BEs),leading to red or blue shifts in different measurements.Our calculations affirmed the hypothesis that fluorination affects 1s BEs of all borons in theπ-conjugated system,opposing the transferability from h-BN to F-BN.Additionally,we observe that BE generally increases with higher fluorine concentration when both borons and nitrogens are nonexclusively fluorinated.These findings provide critical insights into how fluorination affects boron’s 1s BEs,contributing to a better understanding of fluorination functionalization processes in h-BN and its potential applications in materials science.
基金This work was supported by grants from the National Natural Science Foundation of China(Nos.81973173 and 81773571),Jiangsu Province Funds for Excellent Young Scientists(No.BK20170088),the Six Talent Peaks Project(No.YY-023)and the 333 Project of Jiangsu Province.
文摘Great success has been witnessed in last decades,some new techniques and strategies have been widely used in drug discovery.In this roadmap,several representative techniques and strategies are highlighted to show recent advances in this filed.(A)A DOX protocol has been developed for accurate protein-ligand binding structure prediction,in which first principle method was used to rank the binding poses.Validation against crystal structures have found that DOX prediction achieved an impressive success rate of 99%,indicating significant improvement over molecular docking method.(B)Virtual target profiling is a compound-centric strategy enabling a parallel implementation of interrogating compounds against various targets in a single screen,which has been used in hit/lead identification,drug repositioning,and mechanism-of-action studies.Current and emerging methods for virtual target profiling are briefly summarized herein.(C)Research on targeted autophagy to treat diseases has received encouraging progress.However,due to the complexity of autophagy and disease,experimental and in silico methods should be performed synergistically for the entire process.This part focuses on in silico methods in autophagy research to promote their use in medicinal research.(D)Histone deacetylases(HDACs)play important roles in various biological functions through the deacetylation of lysine residues.Recent studies demonstrated that HDACs,which possess low deacetylase activities,exhibited more efficient defatty-acylase activities.Here,we review the defatty-acylase activity of HDACs and describe examples for the design of isoform selective HDAC inhibitor.(E)The FDA approval of three kinase allosteric inhibitors and some others entering clinical study has spurred considerable interests in this targeted drug discovery area.(F)Recent advances are reviewed in structure-based design of novel antiviral agents to combat drug resistance.(G)Since nitric oxide(NO)exerts anticancer activity depending on its concentration,optimal levels of NO in cance
