Dichloromethane(DCM)dehalogenase stands as a crucial enzyme implicated in the degradation of methylene chloride across diverse environmental and biological contexts.However,the unbinding pathways of ligands from DCM d...Dichloromethane(DCM)dehalogenase stands as a crucial enzyme implicated in the degradation of methylene chloride across diverse environmental and biological contexts.However,the unbinding pathways of ligands from DCM dehalogenase remain unexplored.In order to gain a deeper understanding of the binding sites and dissociation pathways of dichloromethane(DCM)and glutathione(GSH)from the DCM dehalogenase,random accelerated molecular dynamics(RAMD)simulations were performed,in which DCM and GSH were forced to leave the active site.The protein structure was predicted using Alphafold2,and the conformations of GSH and DCM in the binding pocket were predicted by docking.A long equilibrium simulation was conducted to validate the structure of the complex.The results show that GSH is most commonly observed in three main pathways,one of which is more important than the other two.In addition,DCM was observed to escape along a unique pathway.The key residues and protein helices of each pathway were identified.The results can provide a theoretical foundation for the subsequent dissociation mechanism of DCM dehalogenase.展开更多
In this study,circular dichroism(CD)and molecular dynamics(MD)simulation were used to investigate the thermal unfolding pathway of staphylococcal enterotoxin B(SEB)at temperatures of 298–371 and 298–500 K,and the re...In this study,circular dichroism(CD)and molecular dynamics(MD)simulation were used to investigate the thermal unfolding pathway of staphylococcal enterotoxin B(SEB)at temperatures of 298–371 and 298–500 K,and the relationship between the experimental and simulation results were explored.Our computational findings on the secondary structure of SEB showed that at room temperature,the CD spectroscopic results were highly consistent with the MD results.Moreover,under heating conditions,the changing trends of helix,sheet and random coil obtained by CD spectral fitting were highly consistent with those obtained by MD.In order to gain a deeper understanding of the thermal stability mechanism of SEB,the MD trajectories were analyzed in terms of root mean square deviation(RMSD),secondary structure assignment(SSA),radius of gyration(R_(g)),free energy surfaces(FES),solvent-accessible surface area(SASA),hydrogen bonds and salt bridges.The results showed that at low heating temperature,domain Ⅰ without loops(omitting the mobile loop region)mainly relied on hydrophobic interaction to maintain its thermal stability,whereas the thermal stability of domain Ⅱ was mainly controlled by salt bridges and hydrogen bonds.Under high heating temperature conditions,the hydrophobic interactions in domain Ⅰ without loops were destroyed and the secondary structure was almost completely lost,while domain Ⅱ could still rely on salt bridges as molecular staples to barely maintain the stability of the secondary structure.These results help us to understand the thermodynamic and kinetic mechanisms that maintain the thermal stability of SEB at the molecular level,and provide a direction for establishing safer and more effective food sterilization processes.展开更多
A novel process was developed for the decomposition of vanadium slag using KOH sub-molten salt under ambient pressure, and the effects of reaction temperature, alkali-to-ore mass ratios, particle size, and stirring sp...A novel process was developed for the decomposition of vanadium slag using KOH sub-molten salt under ambient pressure, and the effects of reaction temperature, alkali-to-ore mass ratios, particle size, and stirring speed on vanadium and chromium extraction were studied. The results suggest that the reaction temperature and KOH-to-ore mass ratio are more influential factors for the extraction of vanadium and chromium. Under the optimal reaction conditions (temperature 180 °C, initial KOH-to-ore mass ratio 4:1, stirring speed 700 r/min, gas flow 1 L/min, and reaction time 300 min), vanadium and chromium extraction rates can reach up to 95% and 90%, respectively. Kinetics analysis results show that the decomposing process of vanadium slag in KOH sub-molten salt can be well interpreted by the shrinking core model under internal diffusion control. The apparent activation energies for vanadium and chromium are 40.54 and 50.27 kJ/mol, respectively.展开更多
The thermal decomposition kinetics of high iron gibbsite ore was investigated under non-isothermal conditions.Popescu method was applied to analyzing the thermal decomposition mechanism.The results show that the most ...The thermal decomposition kinetics of high iron gibbsite ore was investigated under non-isothermal conditions.Popescu method was applied to analyzing the thermal decomposition mechanism.The results show that the most probable thermal decomposition mechanism is the three-dimensional diffusion model of Jander equation,and the mechanism code is D3.The activation energy and pre-exponential factor for thermal decomposition of high iron gibbsite ore calculated by the Popescu method are 75.36 kJ/mol and 1.51×10-5 s-(-1),respectively.The correctness of the obtained mechanism function is validated by the activation energy acquired by the iso-conversional method.Popescu method is a rational and reliable method for the analysis of the thermal decomposition mechanism of high iron gibbsite ore.展开更多
The effects of nitrogen (N) availability and tree species on the dynamics of carbon and nitrogen at early stage of decomposition of forest litter were studied in a 13-week laboratory incubation experiment. Fresh lit...The effects of nitrogen (N) availability and tree species on the dynamics of carbon and nitrogen at early stage of decomposition of forest litter were studied in a 13-week laboratory incubation experiment. Fresh litter samples including needle litter (Pinus koraiensis) and two types of broadleaf litters (Quercus mongolica and Tilia amurensis) were collected from a broadleaf-korean pine mixed forest in the northern slope of Changbai Mountain (China). Different doses of N (equal to 0, 30 and 50 kg.ha^-1yr^-1, respectively, as NH4NO3) were added to litter during the experiment period. The litter decomposition rate expressed as mass loss and respiration rate increased significantly with increasing N availability. The mass loss and cumulative CO2-C emission were higher in leaf litter compared to that in needle litter. The dis- solved organic Carbon (DOC) concentrations in litter leachate varied widely between the species, but were not greatly affected by N treatments. Regardless of the N addition rate, both N treatments and species had no significant effect on dissolved organic N (DON) concentrations in litter leachate. About 52-78% of added N was retained in the litter. The percentage of N retention was positively correlated (R^2=0.9 1, p〈0.05) with the litter mass loss. This suggested that a forest floor with easily decomposed litter might have higher potential N sink strength than that with more slowly decomposed litter.展开更多
X-ray diffraction (XRD), differential scanning calorimeter (DSC) and impact sensitivity instrument were used to characterize the properties of 1-Methyl-4, 5-dinitroimidazole (MDNI). Furthermore, specific heat ca...X-ray diffraction (XRD), differential scanning calorimeter (DSC) and impact sensitivity instrument were used to characterize the properties of 1-Methyl-4, 5-dinitroimidazole (MDNI). Furthermore, specific heat capacity, thermal kinetic parameters, thermal decomposition reaction rate constant, critical explosion temperature and the drop height for impact initiation of MDNI were calculated and analyzed. The results show that MDNI is well-crystallized. The melting point of MDNI is about 74 ℃, and the specific heat capacity of MDNI is 9. 314 4 J/(g · K) and 10. 596 0 J/(g · K) when the temperature is 60 ℃ and 90 ℃, respectively. The apparent activation energy and pre-exponential factor of MDNI are calculated as 81.62 kJ/mol and 6. 78×10^7 s^-1 , respectively. The relationship between thermal decomposition reaction rate constant of MDNI and temperature is logk=7.83-4268.11/T. The critical temperature of MDNI thermal explosion is 234. 86℃. The drop height for impact initiation of MDNI is 95.3 cm.展开更多
In this paper, oscillatory properties of solutions of certain nonlinear hyperbolic partial differential equations are investigated and a series of sufficient conditions for oscillations of the equations are establishe...In this paper, oscillatory properties of solutions of certain nonlinear hyperbolic partial differential equations are investigated and a series of sufficient conditions for oscillations of the equations are established. The results fully indicate that the oscillations are caused by delay.展开更多
A noise reduction method for infrared detector output signal is studied during dynamic calibration of thermocou- pie. Firstly, the deficiency of the classical filter method is analyzed and the application of the wavel...A noise reduction method for infrared detector output signal is studied during dynamic calibration of thermocou- pie. Firstly, the deficiency of the classical filter method is analyzed and the application of the wavelet analysis is introduced for signal de-noising during the dynamic testing. Secondly, the theoretical basis of wavelet analysis, the choice of wavelet base and the determination of decomposed series and threshold are analyzed. Finally, the de-noising experiment for infrared detector signal is carried out on the Matlab platform. The results indicate the proposed wavelet de-noising method is effective to remove fixed frequency and high-frequency noise; furthermore, good synchronization is achieved between the de-noised signal and the useful signal components in the original signal, which is of great significance to thermocouple modeling analys- is.展开更多
We previously functionally characterized a novel marine microbial GDSL lipase MT6 and identified that the stereo-selectivity of MT6 was opposite to that of other common lipases in trans-esterification reactions.Herein...We previously functionally characterized a novel marine microbial GDSL lipase MT6 and identified that the stereo-selectivity of MT6 was opposite to that of other common lipases in trans-esterification reactions.Herein,we have investigated the use of MT6 in stereo-selective biocatalysis through direct hydrolysis reactions.Notably,the stereo-selectivity of MT6 was also demonstrated to be opposite to that of other common lipases in hydrolysis reactions.Parameters,including temperature,organic co-solvents,pH,ionic strength,catalyst loading,substrate concentration,and reaction time,affecting the enzymatic resolution of racemic 1-phenylethyl acetate were further investigated,with the e.e.of the final(S)-l-Phenylethanol product and the conversion being 97%and 28.5%,respectively,after process optimization.The lengths of side chains of 1-phenylethyl esters greatly affected the stereo-selectivity and conversion during kinetic resolutions.MT6 is a novel marine microbial GDSL lipase exhibiting opposite stereo-selectivities than other common lipases in both trans-esterification reactions and hydrolysis reactions.展开更多
基金National Natural Science Foundation of China(22073030)the Oriental Scholars of Shanghai Universities。
文摘Dichloromethane(DCM)dehalogenase stands as a crucial enzyme implicated in the degradation of methylene chloride across diverse environmental and biological contexts.However,the unbinding pathways of ligands from DCM dehalogenase remain unexplored.In order to gain a deeper understanding of the binding sites and dissociation pathways of dichloromethane(DCM)and glutathione(GSH)from the DCM dehalogenase,random accelerated molecular dynamics(RAMD)simulations were performed,in which DCM and GSH were forced to leave the active site.The protein structure was predicted using Alphafold2,and the conformations of GSH and DCM in the binding pocket were predicted by docking.A long equilibrium simulation was conducted to validate the structure of the complex.The results show that GSH is most commonly observed in three main pathways,one of which is more important than the other two.In addition,DCM was observed to escape along a unique pathway.The key residues and protein helices of each pathway were identified.The results can provide a theoretical foundation for the subsequent dissociation mechanism of DCM dehalogenase.
文摘In this study,circular dichroism(CD)and molecular dynamics(MD)simulation were used to investigate the thermal unfolding pathway of staphylococcal enterotoxin B(SEB)at temperatures of 298–371 and 298–500 K,and the relationship between the experimental and simulation results were explored.Our computational findings on the secondary structure of SEB showed that at room temperature,the CD spectroscopic results were highly consistent with the MD results.Moreover,under heating conditions,the changing trends of helix,sheet and random coil obtained by CD spectral fitting were highly consistent with those obtained by MD.In order to gain a deeper understanding of the thermal stability mechanism of SEB,the MD trajectories were analyzed in terms of root mean square deviation(RMSD),secondary structure assignment(SSA),radius of gyration(R_(g)),free energy surfaces(FES),solvent-accessible surface area(SASA),hydrogen bonds and salt bridges.The results showed that at low heating temperature,domain Ⅰ without loops(omitting the mobile loop region)mainly relied on hydrophobic interaction to maintain its thermal stability,whereas the thermal stability of domain Ⅱ was mainly controlled by salt bridges and hydrogen bonds.Under high heating temperature conditions,the hydrophobic interactions in domain Ⅰ without loops were destroyed and the secondary structure was almost completely lost,while domain Ⅱ could still rely on salt bridges as molecular staples to barely maintain the stability of the secondary structure.These results help us to understand the thermodynamic and kinetic mechanisms that maintain the thermal stability of SEB at the molecular level,and provide a direction for establishing safer and more effective food sterilization processes.
基金Project(2013CB632605)supported by the National Basic Research Development Program of ChinaProjects(51274178,51274179)supported by the National Natural Science Foundation of China
文摘A novel process was developed for the decomposition of vanadium slag using KOH sub-molten salt under ambient pressure, and the effects of reaction temperature, alkali-to-ore mass ratios, particle size, and stirring speed on vanadium and chromium extraction were studied. The results suggest that the reaction temperature and KOH-to-ore mass ratio are more influential factors for the extraction of vanadium and chromium. Under the optimal reaction conditions (temperature 180 °C, initial KOH-to-ore mass ratio 4:1, stirring speed 700 r/min, gas flow 1 L/min, and reaction time 300 min), vanadium and chromium extraction rates can reach up to 95% and 90%, respectively. Kinetics analysis results show that the decomposing process of vanadium slag in KOH sub-molten salt can be well interpreted by the shrinking core model under internal diffusion control. The apparent activation energies for vanadium and chromium are 40.54 and 50.27 kJ/mol, respectively.
基金Project(51374058)supported by the National Natural Science Foundation of China
文摘The thermal decomposition kinetics of high iron gibbsite ore was investigated under non-isothermal conditions.Popescu method was applied to analyzing the thermal decomposition mechanism.The results show that the most probable thermal decomposition mechanism is the three-dimensional diffusion model of Jander equation,and the mechanism code is D3.The activation energy and pre-exponential factor for thermal decomposition of high iron gibbsite ore calculated by the Popescu method are 75.36 kJ/mol and 1.51×10-5 s-(-1),respectively.The correctness of the obtained mechanism function is validated by the activation energy acquired by the iso-conversional method.Popescu method is a rational and reliable method for the analysis of the thermal decomposition mechanism of high iron gibbsite ore.
基金Foundation project: This work was supported by the Knowledge Innova- tion Project of the Chinese Academy of Sciences (KZCX2-YW-416) and the National Natural Science Foundation (90411020)
文摘The effects of nitrogen (N) availability and tree species on the dynamics of carbon and nitrogen at early stage of decomposition of forest litter were studied in a 13-week laboratory incubation experiment. Fresh litter samples including needle litter (Pinus koraiensis) and two types of broadleaf litters (Quercus mongolica and Tilia amurensis) were collected from a broadleaf-korean pine mixed forest in the northern slope of Changbai Mountain (China). Different doses of N (equal to 0, 30 and 50 kg.ha^-1yr^-1, respectively, as NH4NO3) were added to litter during the experiment period. The litter decomposition rate expressed as mass loss and respiration rate increased significantly with increasing N availability. The mass loss and cumulative CO2-C emission were higher in leaf litter compared to that in needle litter. The dis- solved organic Carbon (DOC) concentrations in litter leachate varied widely between the species, but were not greatly affected by N treatments. Regardless of the N addition rate, both N treatments and species had no significant effect on dissolved organic N (DON) concentrations in litter leachate. About 52-78% of added N was retained in the litter. The percentage of N retention was positively correlated (R^2=0.9 1, p〈0.05) with the litter mass loss. This suggested that a forest floor with easily decomposed litter might have higher potential N sink strength than that with more slowly decomposed litter.
文摘X-ray diffraction (XRD), differential scanning calorimeter (DSC) and impact sensitivity instrument were used to characterize the properties of 1-Methyl-4, 5-dinitroimidazole (MDNI). Furthermore, specific heat capacity, thermal kinetic parameters, thermal decomposition reaction rate constant, critical explosion temperature and the drop height for impact initiation of MDNI were calculated and analyzed. The results show that MDNI is well-crystallized. The melting point of MDNI is about 74 ℃, and the specific heat capacity of MDNI is 9. 314 4 J/(g · K) and 10. 596 0 J/(g · K) when the temperature is 60 ℃ and 90 ℃, respectively. The apparent activation energy and pre-exponential factor of MDNI are calculated as 81.62 kJ/mol and 6. 78×10^7 s^-1 , respectively. The relationship between thermal decomposition reaction rate constant of MDNI and temperature is logk=7.83-4268.11/T. The critical temperature of MDNI thermal explosion is 234. 86℃. The drop height for impact initiation of MDNI is 95.3 cm.
文摘In this paper, oscillatory properties of solutions of certain nonlinear hyperbolic partial differential equations are investigated and a series of sufficient conditions for oscillations of the equations are established. The results fully indicate that the oscillations are caused by delay.
文摘A noise reduction method for infrared detector output signal is studied during dynamic calibration of thermocou- pie. Firstly, the deficiency of the classical filter method is analyzed and the application of the wavelet analysis is introduced for signal de-noising during the dynamic testing. Secondly, the theoretical basis of wavelet analysis, the choice of wavelet base and the determination of decomposed series and threshold are analyzed. Finally, the de-noising experiment for infrared detector signal is carried out on the Matlab platform. The results indicate the proposed wavelet de-noising method is effective to remove fixed frequency and high-frequency noise; furthermore, good synchronization is achieved between the de-noised signal and the useful signal components in the original signal, which is of great significance to thermocouple modeling analys- is.
基金supported by the Strategic Priority Research Program of Chinese Academy of Sciences(XDA11030404),the Key Project from Chinese Academy of Sciences(KGZD-EW-606)the National Natural Science Foundation of China(21302199)Guangzhou Science and Technology Plan Projects(201510010012)
文摘We previously functionally characterized a novel marine microbial GDSL lipase MT6 and identified that the stereo-selectivity of MT6 was opposite to that of other common lipases in trans-esterification reactions.Herein,we have investigated the use of MT6 in stereo-selective biocatalysis through direct hydrolysis reactions.Notably,the stereo-selectivity of MT6 was also demonstrated to be opposite to that of other common lipases in hydrolysis reactions.Parameters,including temperature,organic co-solvents,pH,ionic strength,catalyst loading,substrate concentration,and reaction time,affecting the enzymatic resolution of racemic 1-phenylethyl acetate were further investigated,with the e.e.of the final(S)-l-Phenylethanol product and the conversion being 97%and 28.5%,respectively,after process optimization.The lengths of side chains of 1-phenylethyl esters greatly affected the stereo-selectivity and conversion during kinetic resolutions.MT6 is a novel marine microbial GDSL lipase exhibiting opposite stereo-selectivities than other common lipases in both trans-esterification reactions and hydrolysis reactions.