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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Bader's Electron Density Analysis of Hydrogen Bonding in Secondary Structural Elements of Protein
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Bader's Electron Density Analysis of Hydrogen Bonding in Secondary Structural Elements of Protein

机译：蛋白质二级结构元素中氢键的Bader电子密度分析

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摘要

The hydrogen-bonding (H-bonding) interactions in -helical and -sheet model peptides have been studied by using the atoms-in-molecule (AIM) approach. The relative importance of NH···O and CH···O H-bonding interactions in the different secondary elements such as -helix, parallel, and antiparallel -sheets have been assessed. The electron density values at the NH···O bond are higher than those of the CH···O bonds in the -helical conformation. The electron density values at the H-bonded critical points (HBCPs) corresponding to NH···O and CH···O interactions are nearly equal in the parallel -sheet of the order of 10-3 au, whereas in the case of antiparallel -sheets, (rc) values for NH···O and CH···O interactions are of the order of 10-2 and 10-3 au, respectively. It is interesting to point out here that the weakening of NH···O interactions in the parallel -sheet arrangement is evident from the AIM analysis. This is concomitant with the increase in the NH···O distance in the parallel -sheet conformation. In addition to the clear description of H-bonding by electron density at the HBCP, possible good linear relationships between the electron density at ring critical points (RCP) and stabilization energy (SE) have been observed corresponding to the various -sheet conformations.
机译：通过使用分子中原子（AIM）方法研究了螺旋模型和薄片模型肽中的氢键（H键）相互作用。评估了NH··O和CH··O H键在不同的次级元素（例如-螺旋，平行和反平行-折叠）中的相对重要性。在-螺旋构象中，NH···O键的电子密度值高于CH···O键的电子密度值。在与NH··O和CH··O相互作用的H键临界点（HBCP）处的电子密度值在10-3 au量级的平行层中几乎相等，而在NH··O和CH··O相互作用的反平行片（rc）值分别为10-2和10-3 au。有趣的是，从AIM分析可以明显看出，平行片状排列中NH···O相互作用的减弱。这与平行片构型中NH···O距离的增加同时发生。除了通过HBCP处的电子密度清楚地描述氢键以外，还观察到了对应于各种片状构型的环临界点电子密度（RCP）和稳定能（SE）之间可能存在的良好线性关系。

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