All-atom molecular dynamics （MD） simulation and the NMR spectra are used to investigate the interactions in N-glycylglycine aqueous solution. Different types of atoms exhibit different capability in forming hydrogen...All-atom molecular dynamics （MD） simulation and the NMR spectra are used to investigate the interactions in N-glycylglycine aqueous solution. Different types of atoms exhibit different capability in forming hydrogen bonds by the radial distribution function analysis. Some typical dominant aggregates are found in different types of hydrogen bonds by the statistical hydrogen-bonding network. Moreover, temperature-dependent NMR are used to compare with the results of the MD simulations. The chemical shifts of the three hydrogen atoms all decrease with the temperature increasing which reveals that the hydrogen bonds are dominant in the glycylglycine aqueous solution. And the NMR results show agreement with the MD simulations. All-atom MD simulations and NMR spectra are successful in revealing the structures and interactions in the N-glycylglycine-water mixtures.展开更多
The resolution of seismic data is critical to seismic data processing and the subsequent interpretation of fine structures. In conventional resolution improvement methods, the seismic data is assumed stationary and th...The resolution of seismic data is critical to seismic data processing and the subsequent interpretation of fine structures. In conventional resolution improvement methods, the seismic data is assumed stationary and the noise level not changes with space, whereas the actual situation does not satisfy this assumption, so that results after resolution improvement processing is not up to the expected effect. To solve these problems, we propose a seismic resolution improvement method based on the secondary time-frequency spectrum. First, we propose the secondary time-frequency spectrum based on S transform （ST） and discuss the reflection coefficient sequence and time-dependent wavelet in the secondary time frequency spectrum. Second, using the secondary time frequency spectrum, we design a two- dimensional filter to extract the amplitude spectrum of the time-dependent wavelet. Then, we discuss the improvement of the resolution operator in noisy environments and propose a novel approach for determining the broad frequency range of the resolution operator in the time- fi＇equency-space domain. Finally, we apply the proposed method to synthetic and real data and compare the results of the traditional spectrum-modeling deconvolution and Q compensation method. The results suggest that the proposed method does not need to estimate the Q value and the resolution is not limited by the bandwidth of the source. Thus, the resolution of the seismic data is improved sufficiently based on the signal-to-noise ratio （SNR）.展开更多
N,N-dimethylacetamide （DMA） has been investigated extensively in studying models of peptide bonds. An all-atom MD simulation and the NMR spectra were performed to investigate the interactions in the DMA- water syste...N,N-dimethylacetamide （DMA） has been investigated extensively in studying models of peptide bonds. An all-atom MD simulation and the NMR spectra were performed to investigate the interactions in the DMA- water system. The radial distribution functions （RDFs） and the hydrogen-bonding network were used in MD simulations. There are strong hydrogen bonds and weak C-H…O contacts in the mixtures, as shown by the analysis of the RDFs. The insight structures in the DMA-water mixtures can be classified into different regions by the analysis of the hydrogen-bonding network. Chemical shifts of the hydrogen atom of water molecule with concentration and temperatures are adopted to study the interactions in the mixtures. The results of NMR spectra show good agreement with the statistical results of hydrogen bonds in MD simulations.展开更多
文摘All-atom molecular dynamics （MD） simulation and the NMR spectra are used to investigate the interactions in N-glycylglycine aqueous solution. Different types of atoms exhibit different capability in forming hydrogen bonds by the radial distribution function analysis. Some typical dominant aggregates are found in different types of hydrogen bonds by the statistical hydrogen-bonding network. Moreover, temperature-dependent NMR are used to compare with the results of the MD simulations. The chemical shifts of the three hydrogen atoms all decrease with the temperature increasing which reveals that the hydrogen bonds are dominant in the glycylglycine aqueous solution. And the NMR results show agreement with the MD simulations. All-atom MD simulations and NMR spectra are successful in revealing the structures and interactions in the N-glycylglycine-water mixtures.
基金financially supported by the National 973 Project(No.2014CB239006)the National Natural Science Foundation of China(No.41104069 and 41274124)the Fundamental Research Funds for Central Universities(No.R1401005A)
文摘The resolution of seismic data is critical to seismic data processing and the subsequent interpretation of fine structures. In conventional resolution improvement methods, the seismic data is assumed stationary and the noise level not changes with space, whereas the actual situation does not satisfy this assumption, so that results after resolution improvement processing is not up to the expected effect. To solve these problems, we propose a seismic resolution improvement method based on the secondary time-frequency spectrum. First, we propose the secondary time-frequency spectrum based on S transform （ST） and discuss the reflection coefficient sequence and time-dependent wavelet in the secondary time frequency spectrum. Second, using the secondary time frequency spectrum, we design a two- dimensional filter to extract the amplitude spectrum of the time-dependent wavelet. Then, we discuss the improvement of the resolution operator in noisy environments and propose a novel approach for determining the broad frequency range of the resolution operator in the time- fi＇equency-space domain. Finally, we apply the proposed method to synthetic and real data and compare the results of the traditional spectrum-modeling deconvolution and Q compensation method. The results suggest that the proposed method does not need to estimate the Q value and the resolution is not limited by the bandwidth of the source. Thus, the resolution of the seismic data is improved sufficiently based on the signal-to-noise ratio （SNR）.
基金This work was supported by the Doctoral Scientific Research Foundation of the Natural Science Foundation of Guangdong Province, China （No.7301567） and the Research Foundation of Guangdong Pharmaceutical University, China （No.2006YKX05）.
文摘N,N-dimethylacetamide （DMA） has been investigated extensively in studying models of peptide bonds. An all-atom MD simulation and the NMR spectra were performed to investigate the interactions in the DMA- water system. The radial distribution functions （RDFs） and the hydrogen-bonding network were used in MD simulations. There are strong hydrogen bonds and weak C-H…O contacts in the mixtures, as shown by the analysis of the RDFs. The insight structures in the DMA-water mixtures can be classified into different regions by the analysis of the hydrogen-bonding network. Chemical shifts of the hydrogen atom of water molecule with concentration and temperatures are adopted to study the interactions in the mixtures. The results of NMR spectra show good agreement with the statistical results of hydrogen bonds in MD simulations.
