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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Topological analysis of hydrogen bonds and weak interactions in protein helices via transferred experimental charge density parameters
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Topological analysis of hydrogen bonds and weak interactions in protein helices via transferred experimental charge density parameters

机译：通过转移的实验电荷密度参数对蛋白质螺旋中氢键和弱相互作用的拓扑分析

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摘要

Helices represent the most abundant secondary structure motif in proteins and are often involved in various functional roles. They are stabilized by a network of hydrogen bonds between main chain carbonyl and amide groups. Several surveys scrutinized these hydrogen bonds, mostly based on the geometry of the interaction. Alternatively, the topological analysis of the electron density provides a powerful technique to investigate hydrogen bonds. For the first time, transferred experimental charge density parameters (ELMAM database) were used to carry out a topological analysis of the electron density in protein helices. New parameters for the description of the hydrogen bond geometry are proposed. Bonding contacts between the amide N and carbonyl O atoms (N???O) of helices, poorly addressed in the literature so far, were characterized from topological, geometrical, and local energetic analyses. Particularly, a geometrical criterion allowing for the discrimination between hydrogen bonds and N???O contacts is proposed.
机译：螺旋代表了蛋白质中最丰富的二级结构基序，通常参与各种功能性作用。它们通过主链羰基和酰胺基团之间的氢键网络稳定。几项调查主要根据相互作用的几何结构仔细检查了这些氢键。另外，电子密度的拓扑分析提供了研究氢键的有力技术。首次使用转移的实验电荷密度参数（ELMAM数据库）对蛋白质螺旋中的电子密度进行拓扑分析。提出了用于描述氢键几何形状的新参数。迄今为止，文献中很少涉及的螺旋的酰胺N和羰基O原子（N -6 O）之间的键合接触是通过拓扑，几何和局部能量分析来表征的。特别是，提出了一种几何判据，该判据允许区分氢键和N 2 O接触。

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