The driven-dissipative Langevin dynamics simulation is used to produce a two-dimensional(2D) dense cloud, which is composed of charged dust particles trapped in a quadratic potential. A 2D mesh grid is built to analyz...The driven-dissipative Langevin dynamics simulation is used to produce a two-dimensional(2D) dense cloud, which is composed of charged dust particles trapped in a quadratic potential. A 2D mesh grid is built to analyze the center-to-wall dust density. It is found that the local dust density in the outer region relative to that of the inner region is more nonuniform,being consistent with the feature of quadratic potential. The dependences of the global dust density on equilibrium temperature, particle size, confinement strength, and confinement shape are investigated. It is found that the particle size, the confinement strength, and the confinement shape strongly affect the global dust density, while the equilibrium temperature plays a minor effect on it. In the direction where there is a stronger confinement, the dust density gradient is bigger.展开更多
Coronavirus Disease 2019(COVID-19),caused by the novel coronavirus,has spread rapidly across China.Consequently,there is an urgent need to sort and develop novel agents for the prevention and treatment of viral infect...Coronavirus Disease 2019(COVID-19),caused by the novel coronavirus,has spread rapidly across China.Consequently,there is an urgent need to sort and develop novel agents for the prevention and treatment of viral infections.A rapid structure-based virtual screening is used for the evaluation of current commercial drugs,with structures of human angiotensin converting enzymeⅡ(ACE2),and viral main protease,spike,envelope,membrane and nucleocapsid proteins.Our results reveal that the reported drugs Arbidol,Chloroquine and Remdesivir may hinder the entry and release of virions through the bindings with ACE2,spike and envelope proteins.Due to the similar binding patterns,NHC(β-d-N4-hydroxycytidine)and Triazavirin are also in prospects for clinical use.Main protease(3 CLpro)is likely to be a feasible target of drug design.The screening results to target 3 CLpro reveal that Mitoguazone,Metformin,Biguanide Hydrochloride,Gallic acid,Caffeic acid,Sulfaguanidine and Acetylcysteine seem be possible inhibitors and have potential application in the clinical therapy of COVID-19.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 12275354 and 11805272)the Civil Aviation University of China (Grant No. 3122023PT08)。
文摘The driven-dissipative Langevin dynamics simulation is used to produce a two-dimensional(2D) dense cloud, which is composed of charged dust particles trapped in a quadratic potential. A 2D mesh grid is built to analyze the center-to-wall dust density. It is found that the local dust density in the outer region relative to that of the inner region is more nonuniform,being consistent with the feature of quadratic potential. The dependences of the global dust density on equilibrium temperature, particle size, confinement strength, and confinement shape are investigated. It is found that the particle size, the confinement strength, and the confinement shape strongly affect the global dust density, while the equilibrium temperature plays a minor effect on it. In the direction where there is a stronger confinement, the dust density gradient is bigger.
基金National Natural Science Foundation of China(Grant Nos.11774279 and 11774280)Fundamental Research Funds for the Central Universities of China(Grant Nos.xjj2017029 and xzy032020038)Natural Science Basic Research Plan in Shaanxi Province of China(Grant No.2019JQ-603)。
文摘Coronavirus Disease 2019(COVID-19),caused by the novel coronavirus,has spread rapidly across China.Consequently,there is an urgent need to sort and develop novel agents for the prevention and treatment of viral infections.A rapid structure-based virtual screening is used for the evaluation of current commercial drugs,with structures of human angiotensin converting enzymeⅡ(ACE2),and viral main protease,spike,envelope,membrane and nucleocapsid proteins.Our results reveal that the reported drugs Arbidol,Chloroquine and Remdesivir may hinder the entry and release of virions through the bindings with ACE2,spike and envelope proteins.Due to the similar binding patterns,NHC(β-d-N4-hydroxycytidine)and Triazavirin are also in prospects for clinical use.Main protease(3 CLpro)is likely to be a feasible target of drug design.The screening results to target 3 CLpro reveal that Mitoguazone,Metformin,Biguanide Hydrochloride,Gallic acid,Caffeic acid,Sulfaguanidine and Acetylcysteine seem be possible inhibitors and have potential application in the clinical therapy of COVID-19.
