We report the results of protein folding （219M, C34, N36, 2KES, 2KHK） by the method of accelerated molecular dynamics （aMD） at room temperature with the implicit solvent model. Starting from the linear structures,...We report the results of protein folding （219M, C34, N36, 2KES, 2KHK） by the method of accelerated molecular dynamics （aMD） at room temperature with the implicit solvent model. Starting from the linear structures, these proteins successfully fold to the native structure in a lO0-ns aMD simulation. In contrast, they are failed under the traditional MD simulation in the same simulation time. Then we find that the lowest root mean square deviations of helix structures from the native structures are 0.36 A, 0.63 A, 0.52 A, 1.1 A and 0.78 A. What is more, native contacts, cluster and free energy analyses show that the results of the aMD method are in accordance with the experiment very well. All analyses show that the aMD can accelerate the simulation process, thus we may apply it to the field of computer aided drug designs.展开更多
Monitoring of ambient volatile organic compounds(VOCs)was conducted within typical residentialcommercial area in the city of Xi’an in northwest China during typical ozone(O_(3))episodes,to investigate the major contr...Monitoring of ambient volatile organic compounds(VOCs)was conducted within typical residentialcommercial area in the city of Xi’an in northwest China during typical ozone(O_(3))episodes,to investigate the major contributors to the characteristic of ambient VOCs and their impact on O_(3) production.In the residential-commercial area,diurnal variation of VOCs was highly impacted by vehicle exhaust,fuel evaporation,and local solvent use.Relative higher contributions(up to 60%)of VOCs from solvent use to the ozone formation potential were found.The present findings highlight the urgent need for restrictions on the emission of VOCs from solvent use and non-vehicle-traffic-related sources,such as oil storage.展开更多
A computer-assisted method is presented for optimization of multicomponent solvent mobile phase selection for separation of O-ethyl-N-isopropyl phosphoro(thioureido)thioates in reversed-phase HPLC and four geometric i...A computer-assisted method is presented for optimization of multicomponent solvent mobile phase selection for separation of O-ethyl-N-isopropyl phosphoro(thioureido)thioates in reversed-phase HPLC and four geometric isomers of pesticides Decis in normal-phase HPLC.The method is based on Snyder's solvent selection triangle concept using a statistical method.The optimization of the separation over the experimental region is based on a special polynomial esti- mation from seven experimental runs,and resolution(R_s)is used as the selection criterion.Excellent agreement was obtained between predicted data and experimental results.展开更多
基金Supported by the National Natural Science Foundation of China under Grant Nos 31200545,11274206 and 11574184
文摘We report the results of protein folding （219M, C34, N36, 2KES, 2KHK） by the method of accelerated molecular dynamics （aMD） at room temperature with the implicit solvent model. Starting from the linear structures, these proteins successfully fold to the native structure in a lO0-ns aMD simulation. In contrast, they are failed under the traditional MD simulation in the same simulation time. Then we find that the lowest root mean square deviations of helix structures from the native structures are 0.36 A, 0.63 A, 0.52 A, 1.1 A and 0.78 A. What is more, native contacts, cluster and free energy analyses show that the results of the aMD method are in accordance with the experiment very well. All analyses show that the aMD can accelerate the simulation process, thus we may apply it to the field of computer aided drug designs.
基金supported by the National Key Research and Development Program of China(Nos.2017YFC0212200 and 2016YFA0203000)the National Natural Science Foundation of China(Nos.41701565 and 41877308)the Chinese Academy of Sciences“Light of West China”Program(No.XAB2019B06).
文摘Monitoring of ambient volatile organic compounds(VOCs)was conducted within typical residentialcommercial area in the city of Xi’an in northwest China during typical ozone(O_(3))episodes,to investigate the major contributors to the characteristic of ambient VOCs and their impact on O_(3) production.In the residential-commercial area,diurnal variation of VOCs was highly impacted by vehicle exhaust,fuel evaporation,and local solvent use.Relative higher contributions(up to 60%)of VOCs from solvent use to the ozone formation potential were found.The present findings highlight the urgent need for restrictions on the emission of VOCs from solvent use and non-vehicle-traffic-related sources,such as oil storage.
文摘A computer-assisted method is presented for optimization of multicomponent solvent mobile phase selection for separation of O-ethyl-N-isopropyl phosphoro(thioureido)thioates in reversed-phase HPLC and four geometric isomers of pesticides Decis in normal-phase HPLC.The method is based on Snyder's solvent selection triangle concept using a statistical method.The optimization of the separation over the experimental region is based on a special polynomial esti- mation from seven experimental runs,and resolution(R_s)is used as the selection criterion.Excellent agreement was obtained between predicted data and experimental results.
