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Characterization of the Topological Features of Catalytic Sites in Protein Coevolution Networks 下载免费PDF全文
The knowledge of sequence and structural properties of residues in the catalytic sites of enzymes is important for understanding the physiochemical basis of enzymatic catalysis. We reveal new features of the catalytic sites by analyzing the coevolutionary behavior of amino acid sequences. By performing direct coupling analysis of the sequences of homologous proteins, we construct the coevolution networks at the residue level. Based on the analysis of the topological features of the coevolution n... 相似文献
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用密度泛函理论(DFT)的B3LYP方法,在6-311G(d,p)基组水平上研究了FC(O)O自由基与NO反应的微观机理,全参数优化了反应过程中各反应物、中间体、过渡态和产物的几何构型,在CCSD(T)水平上计算了它们的能量,振动分析结果证实了中间体和过渡态的真实性,从对FC(O)O与NO的反应机理的研究结果看,FC(O)O与NO反应为4条反应通道多步反应过程,其反应的主要通道是FC(O)O+NO→M3→TS6→M5→FNO+CO2,其主要产物是自由基FNO和CO2关键词:
密度泛函理论
反应机理
反应通道 相似文献
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从扩展的Kubo公式出发,得到了包含高阶修正的介观体系的电导率公式.作为应用,给出了二阶修正的具体形式,它可以用于介观体系的伏安曲线的计算.给出的公式表明,高阶修正也很重要;在零温附近,这种影响很小;这种效应主要是费米附近的影响. 相似文献
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Understanding the cooperation-competition dynamics is a long-standing challenge in studying complex systems.Inspired by the idea of Shannon entropy,we define competition information entropy and propose an entropy evolution model.The analytic results of the model of the relation between competition gain distribution parameters and entropy,as well as the relation between entropy and time are compared with empirical results obtained in 14 real world systems.They are found to be in good agreement with each other. 相似文献
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