On the ability of modified peptide links to form hydrogen bonds
On the ability of modified peptide links to form hydrogen bonds
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DOI：
10.1021/jp010198p
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发表时间：
2001-07-12
影响因子：
2.9
通讯作者：
Alemán, C
中科院分区：
文献类型：
--
作者：
Alemán, C
用理论方法研究了改性酰胺基团的氢键能力。更具体地说，在这项工作中考虑的基团是retroamide，N-羟酰胺，N-氨基酰胺，和硫代酰胺，它们通常用于设计假肽。包含在Moller-Plesset水平的相关效应的从头计算已被用来表征包含标准酰胺基团和改性酰胺基团之间的相互作用的复合物。此外，自洽反应场计算已经进行了分析的水溶剂对这些配合物的影响。结果允许合理化的变化引起的氢键网络的酰胺键的修改。
The hydrogen-bonding capabilities of modified amide groups have been investigated by theoretical methods. More specifically, the groups considered in this work are retroamide, N-hydroxamide, N-amino amide, and thioamide, which are usually employed to design pseudopeptides. Ab initio calculations with inclusion of correlation effects at the Moller-Plesset level have been used to characterize complexes containing the interaction between a standard amide group and a modified amide group. Furthermore, self-consistent reaction field calculations have been performed to analyze the effects of the aqueous solvent on these complexes. The results allow rationalization of the changes induced in the hydrogen-bonding network by modification of the amide bond.