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
Based on the platform of Matlab and the theory of digital signal processing, we propose a method in the cepstrum domain for dynamic load spectra identification of machinery. We demonstrate that the dynamic load spectr...Based on the platform of Matlab and the theory of digital signal processing, we propose a method in the cepstrum domain for dynamic load spectra identification of machinery. We demonstrate that the dynamic load spectra can be identified from the response signal of the system, based on cepstra. An ARMA model is built based on the harmonic retrieval by high-order spectra. The coefficients of a Green function are determined and the window width can be estimated. Finally the effectiveness of the method is validated by simulation results.展开更多
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.
文摘本文考虑多振动模混合和热带效应,凭借谐振子模型,推得计算两维-四振动模Franck-Condon重叠积分的解析表示,且应用于S_2O^-自由基光电子能谱的理论研究.对于S_2O(X^1A')—S_2O^-(X^2A")光脱附过程,结合分子轨道从头算和密度泛函理论,计算Franck-Condon因子,从而得到电子跃迁振动谱线的相对强度,理论上得到的光电子能谱与实验上观测到的能谱达到较好的一致;进一步在光谱模拟过程中,拟合实验能谱得到可靠的负离子自由基S_2O^-电子态(X^2A")的几何结构参数:键长R(SS)=2.008±0.005A和R(SO)=1.519±0.005 A.
基金Project 59775004 supported by National Natural Science Foundation of China
文摘Based on the platform of Matlab and the theory of digital signal processing, we propose a method in the cepstrum domain for dynamic load spectra identification of machinery. We demonstrate that the dynamic load spectra can be identified from the response signal of the system, based on cepstra. An ARMA model is built based on the harmonic retrieval by high-order spectra. The coefficients of a Green function are determined and the window width can be estimated. Finally the effectiveness of the method is validated by simulation results.
